3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile

C25H21N5 — CID 112936977

IUPAC3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCN(Cc1ccccc1)c1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C25H21N5/c1-30(18-19-9-4-2-5-10-19)25-28-23(21-12-6-3-7-13-21)16-24(29-25)27-22-14-8-11-20(15-22)17-26/h2-16H,18H2,1H3,(H,27,28,29)
InChIKeyCQLOSZJNGXSGAM-UHFFFAOYSA-N
MW391.48 g/mol
LogP5.40
Rot. Bonds6

About 3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile

3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112936977) has the molecular formula C25H21N5 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112936977
Molecular FormulaC25H21N5
Molecular Weight391.48 g/mol
Exact Mass391.18
IUPAC Name3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCN(Cc1ccccc1)c1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C25H21N5/c1-30(18-19-9-4-2-5-10-19)25-28-23(21-12-6-3-7-13-21)16-24(29-25)27-22-14-8-11-20(15-22)17-26/h2-16H,18H2,1H3,(H,27,28,29)
InChIKeyCQLOSZJNGXSGAM-UHFFFAOYSA-N
XLogP5.40
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112938145
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
3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 124750224
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
2-N-benzyl-4-N-butyl-2-N-methyl-6-phenylpyrimidine-2,4-diamine
CID 112933555
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
2-N-benzyl-4-N-(3-bromophenyl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112917161
N-benzyl-6-(3-cyanoanilino)-N-propan-2-ylpyridazine-3-carboxamide
CID 109125140
3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112880150
2-N-butyl-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-6-phenylpyrimidine-2,4-diamine
CID 112938007
N-benzyl-N,4,6-trimethylpyrimidin-2-amine
CID 734467

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile (CID 112936977) is 3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile is CN(Cc1ccccc1)c1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is CQLOSZJNGXSGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5/c1-30(18-19-9-4-2-5-10-19)25-28-23(21-12-6-3-7-13-21)16-24(29-25)27-22-14-8-11-20(15-22)17-26/h2-16H,18H2,1H3,(H,27,28,29).
What are the key properties of 3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile?
3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 391.48 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112936977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).