2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile

C12H9ClN4 — CID 107635202

IUPAC2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile
SMILESCc1ccc(Cl)c(Nc2nccc(C#N)n2)c1
InChIInChI=1S/C12H9ClN4/c1-8-2-3-10(13)11(6-8)17-12-15-5-4-9(7-14)16-12/h2-6H,1H3,(H,15,16,17)
InChIKeyLEVPGHQDFZYXBZ-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.05
Rot. Bonds2

About 2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile

2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile (PubChem CID 107635202) has the molecular formula C12H9ClN4 and a molecular weight of 244.69 g/mol. Its IUPAC name is 2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile
PubChem CID107635202
Molecular FormulaC12H9ClN4
Molecular Weight244.69 g/mol
Exact Mass244.05
IUPAC Name2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile
SMILESCc1ccc(Cl)c(Nc2nccc(C#N)n2)c1
InChIInChI=1S/C12H9ClN4/c1-8-2-3-10(13)11(6-8)17-12-15-5-4-9(7-14)16-12/h2-6H,1H3,(H,15,16,17)
InChIKeyLEVPGHQDFZYXBZ-UHFFFAOYSA-N
XLogP3.05
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dichloroanilino)pyrimidine-4-carbonitrile
CID 107544709
2-(2,4,6-trimethylanilino)pyrimidine-4-carbonitrile
CID 107543299
2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile
CID 107544923
3-chloro-2-(2-chloro-5-methylanilino)pyridine-4-carbonitrile
CID 107635144
3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile
CID 107635174
3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
CID 107542995
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile
CID 107543559
4-N-(2,5-dichlorophenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112905091
2-(2,5-dichloroanilino)-N-(2,5-dimethylphenyl)pyrimidine-4-carboxamide
CID 109314955
2-anilinopyrimidine-4-carbonitrile
CID 19392543
2-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidine-4-carbonitrile
CID 107543503
2-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidine-4-carbonitrile
CID 107543448

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile (CID 107635202) is 2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile is Cc1ccc(Cl)c(Nc2nccc(C#N)n2)c1.
What is the InChIKey of 2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile?
The InChIKey is LEVPGHQDFZYXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4/c1-8-2-3-10(13)11(6-8)17-12-15-5-4-9(7-14)16-12/h2-6H,1H3,(H,15,16,17).
What are the key properties of 2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile?
2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile has a molecular weight of 244.69 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107635202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).