4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile

C19H17N5 — CID 112877216

IUPAC4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccc(C#N)cc2)cc(N(C)c2ccccc2)n1
InChIInChI=1S/C19H17N5/c1-14-21-18(23-16-10-8-15(13-20)9-11-16)12-19(22-14)24(2)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,21,22,23)
InChIKeyCIXOXHLBNSEWDC-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.17
Rot. Bonds4

About 4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile

4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112877216) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112877216
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccc(C#N)cc2)cc(N(C)c2ccccc2)n1
InChIInChI=1S/C19H17N5/c1-14-21-18(23-16-10-8-15(13-20)9-11-16)12-19(22-14)24(2)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,21,22,23)
InChIKeyCIXOXHLBNSEWDC-UHFFFAOYSA-N
XLogP4.17
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-[4-(diethylamino)phenyl]-4-N,2-dimethyl-4-N-phenylpyrimidine-4,6-diamine
CID 112877193
6-N-(3,4-dimethoxyphenyl)-4-N,2-dimethyl-4-N-phenylpyrimidine-4,6-diamine
CID 112877180
4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112873203
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
4-N,2-dimethyl-4-N-phenyl-6-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112877176
6-(4-cyanoanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide
CID 112850950
4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878011
4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877571
4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112867629
4-cyano-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296778
4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112871775
4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112931853

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112877216) is 4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile is Cc1nc(Nc2ccc(C#N)cc2)cc(N(C)c2ccccc2)n1.
What is the InChIKey of 4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is CIXOXHLBNSEWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-14-21-18(23-16-10-8-15(13-20)9-11-16)12-19(22-14)24(2)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,21,22,23).
What are the key properties of 4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112877216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).