4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

C18H14ClN5 — CID 112878011

IUPAC4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccc(C#N)cc2)cc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C18H14ClN5/c1-12-21-17(23-15-7-5-13(11-20)6-8-15)10-18(22-12)24-16-4-2-3-14(19)9-16/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyNIDPFDSYKZFMSU-UHFFFAOYSA-N
MW335.80 g/mol
LogP4.80
Rot. Bonds4

About 4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112878011) has the molecular formula C18H14ClN5 and a molecular weight of 335.80 g/mol. Its IUPAC name is 4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112878011
Molecular FormulaC18H14ClN5
Molecular Weight335.80 g/mol
Exact Mass335.09
IUPAC Name4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccc(C#N)cc2)cc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C18H14ClN5/c1-12-21-17(23-15-7-5-13(11-20)6-8-15)10-18(22-12)24-16-4-2-3-14(19)9-16/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyNIDPFDSYKZFMSU-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

4-N-(3-chlorophenyl)-6-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4,6-diamine
CID 112877996
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112878014
3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877795
4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-chlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877975
3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878212
3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878241
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112867629
4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932222
N-(3-chlorophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868516
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
4-N-(3,4-dichlorophenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876939

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112878011) is 4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is Cc1nc(Nc2ccc(C#N)cc2)cc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is NIDPFDSYKZFMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5/c1-12-21-17(23-15-7-5-13(11-20)6-8-15)10-18(22-12)24-16-4-2-3-14(19)9-16/h2-10H,1H3,(H2,21,22,23,24).
What are the key properties of 4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
4-[[6-(3-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 4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112878011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).