4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile

C24H26N4 — CID 156544085

IUPAC4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile
SMILESCCCC(CCC)c1nc(Nc2ccc(C#N)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C24H26N4/c1-3-8-20(9-4-2)24-27-22(19-10-6-5-7-11-19)16-23(28-24)26-21-14-12-18(17-25)13-15-21/h5-7,10-16,20H,3-4,8-9H2,1-2H3,(H,26,27,28)
InChIKeyGICLOUZSYSWXCM-UHFFFAOYSA-N
MW370.50 g/mol
LogP6.44
Rot. Bonds8

About 4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile

4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 156544085) has the molecular formula C24H26N4 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile
PubChem CID156544085
Molecular FormulaC24H26N4
Molecular Weight370.50 g/mol
Exact Mass370.22
IUPAC Name4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile
SMILESCCCC(CCC)c1nc(Nc2ccc(C#N)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C24H26N4/c1-3-8-20(9-4-2)24-27-22(19-10-6-5-7-11-19)16-23(28-24)26-21-14-12-18(17-25)13-15-21/h5-7,10-16,20H,3-4,8-9H2,1-2H3,(H,26,27,28)
InChIKeyGICLOUZSYSWXCM-UHFFFAOYSA-N
XLogP6.44
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112932629
4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112933699
4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112938019
4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112932494
4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112934337
4-[[2-[(4-fluorophenyl)methylamino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112937018
4-[[6-(benzylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881231
3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 124750224
4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112937400
4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile
CID 11162871
4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112934407
4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876232

Frequently Asked Questions

What is the IUPAC name of 4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile (CID 156544085) is 4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile is CCCC(CCC)c1nc(Nc2ccc(C#N)cc2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is GICLOUZSYSWXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4/c1-3-8-20(9-4-2)24-27-22(19-10-6-5-7-11-19)16-23(28-24)26-21-14-12-18(17-25)13-15-21/h5-7,10-16,20H,3-4,8-9H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile?
4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 370.50 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 156544085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).