4-Amino-5-pyrimidinecarbonitrile - CAS 16357-69-0

Catalog:	BB012018
Product Name:	4-Amino-5-pyrimidinecarbonitrile
CAS:	16357-69-0
Synonyms:	4-aminopyrimidine-5-carbonitrile

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Computed Properties

IUPAC Name:	4-aminopyrimidine-5-carbonitrile
Description:	4-Amino-5-pyrimidinecarbonitrile (CAS# 16357-69-0) is used for the preparation of pyrazinone and pyridinone derivatives as thrombin inhibitors.
Molecular Weight:	120.11
Molecular Formula:	C5H4N4
Canonical SMILES:	C1=C(C(=NC=N1)N)C#N
InChI:	InChI=1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)
InChI Key:	JAIYUIOGVNRXEW-UHFFFAOYSA-N
Boiling Point:	355.8 ℃ at 760 mmHg
Melting Point:	251-255 ℃ (lit.)
Purity:	96 %
Density:	1.34 g/cm³
Appearance:	White to brown powder, crystals and/or chunks
MDL:	MFCD00054552
LogP:	0.51168

Publication Number	Title	Priority Date
CN-111333871-A	Intrinsic self-repairing zwitterionic hydrogel and preparation method thereof	20200406
CN-111333840-A	Amino acid polymer with intrinsic self-repairing property and preparation method thereof	20200406
WO-2020081636-A1	Indole ahr inhibitors and uses thereof	20181016
CN-113272305-A	Indole AHR inhibitors and uses thereof	20181016
EP-3867253-A1	Indole ahr inhibitors and uses thereof	20181016

PMID	Publication Date	Title	Journal
19543800	20100501	A convenient one-pot synthesis of 3-amino-2, 5-dihydropyridazine and pyrimidine derivatives in the presence of high surface area MgO as a highly effective heterogeneous base catalyst	Molecular diversity

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GHS Hazard Statement:	H302 (99.07%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P333+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	135
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	120.043596145
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	120.043596145
Rotatable Bond Count:	0
Topological Polar Surface Area:	75.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1