3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile

C24H19N5 — CID 112938145

IUPAC3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCN(c1ccccc1)c1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C24H19N5/c1-29(21-13-6-3-7-14-21)24-27-22(19-10-4-2-5-11-19)16-23(28-24)26-20-12-8-9-18(15-20)17-25/h2-16H,1H3,(H,26,27,28)
InChIKeyKQYCGYQZJWLEDG-UHFFFAOYSA-N
MW377.45 g/mol
LogP5.53
Rot. Bonds5

About 3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile

3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112938145) has the molecular formula C24H19N5 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112938145
Molecular FormulaC24H19N5
Molecular Weight377.45 g/mol
Exact Mass377.16
IUPAC Name3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCN(c1ccccc1)c1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C24H19N5/c1-29(21-13-6-3-7-14-21)24-27-22(19-10-4-2-5-11-19)16-23(28-24)26-20-12-8-9-18(15-20)17-25/h2-16H,1H3,(H,26,27,28)
InChIKeyKQYCGYQZJWLEDG-UHFFFAOYSA-N
XLogP5.53
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112936977
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 124750224
4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112938019
3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112937338
2-N-methyl-2-N,6-diphenyl-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112937366
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
N-(3-cyanophenyl)-2-(N-methylanilino)pyrimidine-4-carboxamide
CID 109314273
3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969697
4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112877216
3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile (CID 112938145) is 3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile is CN(c1ccccc1)c1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is KQYCGYQZJWLEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5/c1-29(21-13-6-3-7-14-21)24-27-22(19-10-4-2-5-11-19)16-23(28-24)26-20-12-8-9-18(15-20)17-25/h2-16H,1H3,(H,26,27,28).
What are the key properties of 3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile?
3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 377.45 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112938145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).