2,4,6-Trichloro-5-cyanopyrimidine - CAS 3029-64-9

Catalog:	BB020538
Product Name:	2,4,6-Trichloro-5-cyanopyrimidine
CAS:	3029-64-9
Synonyms:	2,4,6-trichloro-5-pyrimidinecarbonitrile; 2,4,6-trichloropyrimidine-5-carbonitrile

Technical Data

Patents

Computed Properties

IUPAC Name:	2,4,6-trichloropyrimidine-5-carbonitrile
Description:	2,4,6-Trichloro-5-cyanopyrimidine (CAS# 3029-64-9) is used in the development of phosphoinositide 3-Kinase (PI3K) β/δ inhibitors for the treatment of phosphatase and Tensin Homolog (PTEN) .
Molecular Weight:	208.43
Molecular Formula:	C5Cl3N3
Canonical SMILES:	C(#N)C1=C(N=C(N=C1Cl)Cl)Cl
InChI:	InChI=1S/C5Cl3N3/c6-3-2(1-9)4(7)11-5(8)10-3
InChI Key:	IAJCAZVXGKGAQK-UHFFFAOYSA-N
Boiling Point:	320.8 ℃ at 760 mmHg
Density:	1.74 g/cm³
Appearance:	Solid
MDL:	MFCD07636745
LogP:	2.30848

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CN-112778331-A	Tricyclic dihydroimidazopyrimidinone derivatives, preparation method, pharmaceutical composition and application thereof	20191109
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US-2020079760-A1	Novel composition of matter for use in organic light-emitting diodes	20180912

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Related Functional Groups

Nitrogen Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[32894-07-8]
Benzyl thioacetimidate hydrochloride
[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[1243387-55-4]
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[618-40-6]
1-Methyl-1-phenylhydrazine

Complexity:	177
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.91578
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	206.91578
Rotatable Bond Count:	0
Topological Polar Surface Area:	49.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8