5-Pyrimidinecarbonitrile - CAS 40805-79-6

Catalog:	BB024674
Product Name:	5-Pyrimidinecarbonitrile
CAS:	40805-79-6
Synonyms:	5-pyrimidinecarbonitrile; pyrimidine-5-carbonitrile

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Computed Properties

IUPAC Name:	pyrimidine-5-carbonitrile
Description:	5-Pyrimidinecarbonitrile (CAS# 40805-79-6) is a compound useful in organic synthesis.
Molecular Weight:	105.10
Molecular Formula:	C5H3N3
Canonical SMILES:	C1=C(C=NC=N1)C#N
InChI:	InChI=1S/C5H3N3/c6-1-5-2-7-4-8-3-5/h2-4H
InChI Key:	XVIAPHVAGFEFFN-UHFFFAOYSA-N
Boiling Point:	237.641 °C at 760 mmHg
Density:	1.226 g/cm³
MDL:	MFCD00235052
LogP:	0.34828

Publication Number	Title	Priority Date
WO-2021194914-A1	Substituted oxoisoindoline compounds for the treatment of cancer	20200323
WO-2021151926-A1	Pesticidally active fused bicyclic heteroaromatic amino compounds	20200130
US-2021283150-A1	Methods for treating sars cov-2 infections	20200127
WO-2021154687-A1	Methods for treating sars cov-2 infections	20200127
WO-2021148639-A1	Pesticidally active fused bicyclic heteroaromatic compounds	20200124

PMID	Publication Date	Title	Journal
23811090	20130801	Synthesis, biological evaluation and molecular docking studies of some pyrimidine derivatives	European journal of medicinal chemistry
22594255	20120501	Synthesis and anti-inflammatory evaluation of new substituted 1-(3-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole derivatives	Acta poloniae pharmaceutica
22220128	20111101	2-Benzyl-sulfanyl-4-pentyl-6-(phenyl-sulfan-yl)pyrimidine-5-carbonitrile	Acta crystallographica. Section E, Structure reports online
16190753	20051006	5-Cyanopyrimidine derivatives as a novel class of potent, selective, and orally active inhibitors of p38alpha MAP kinase	Journal of medicinal chemistry
8632411	19960216	Synthesis of non-nucleoside analogs of toyocamycin, sangivamycin, and ++thiosangivamycin: influence of various 7-substituents on antiviral activity	Journal of medicinal chemistry

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[451-46-7]
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GHS Hazard Statement:	H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	106
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	105.032697108
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	105.032697108
Rotatable Bond Count:	0
Topological Polar Surface Area:	49.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1