2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

C18H14ClN5 — CID 112877966

IUPAC2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccccc2Cl)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C18H14ClN5/c1-12-21-17(23-15-8-4-2-6-13(15)11-20)10-18(22-12)24-16-9-5-3-7-14(16)19/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyBQEQCSCRYPQSQY-UHFFFAOYSA-N
MW335.80 g/mol
LogP4.80
Rot. Bonds4

About 2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112877966) has the molecular formula C18H14ClN5 and a molecular weight of 335.80 g/mol. Its IUPAC name is 2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112877966
Molecular FormulaC18H14ClN5
Molecular Weight335.80 g/mol
Exact Mass335.09
IUPAC Name2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccccc2Cl)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C18H14ClN5/c1-12-21-17(23-15-8-4-2-6-13(15)11-20)10-18(22-12)24-16-9-5-3-7-14(16)19/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyBQEQCSCRYPQSQY-UHFFFAOYSA-N
XLogP4.80
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878078
2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877501
2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112872762
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587
2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride
CID 20997764
4-N-(2-chlorophenyl)-6-N-(4-chlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877931
2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878544
N-[4-[[6-(2-cyanoanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878813
2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876333
2-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112875748
6-(2-cyanoanilino)-N-(3,5-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849147
2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932214

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112877966) is 2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is Cc1nc(Nc2ccccc2Cl)cc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is BQEQCSCRYPQSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5/c1-12-21-17(23-15-8-4-2-6-13(15)11-20)10-18(22-12)24-16-9-5-3-7-14(16)19/h2-10H,1H3,(H2,21,22,23,24).
What are the key properties of 2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 335.80 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112877966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).