4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile

C20H19N5 — CID 112932494

IUPAC4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCCCNc1cc(-c2ccccc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H19N5/c1-2-12-22-19-13-18(16-6-4-3-5-7-16)24-20(25-19)23-17-10-8-15(14-21)9-11-17/h3-11,13H,2,12H2,1H3,(H2,22,23,24,25)
InChIKeyUPBGJUOVAVOKJU-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.58
Rot. Bonds6

About 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile

4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112932494) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112932494
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCCCNc1cc(-c2ccccc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H19N5/c1-2-12-22-19-13-18(16-6-4-3-5-7-16)24-20(25-19)23-17-10-8-15(14-21)9-11-17/h3-11,13H,2,12H2,1H3,(H2,22,23,24,25)
InChIKeyUPBGJUOVAVOKJU-UHFFFAOYSA-N
XLogP4.58
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112937400
4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112906997
methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112932475
4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112934407
4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112935685
4-[[2-[(4-fluorophenyl)methylamino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112937018
4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile
CID 156544085
2-N-(4-ethoxyphenyl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934938
4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112938019
4-N-[2-(dimethylamino)ethyl]-2-N-(4-methylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112935835

Frequently Asked Questions

What is the IUPAC name of 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile (CID 112932494) is 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile is CCCNc1cc(-c2ccccc2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UPBGJUOVAVOKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-2-12-22-19-13-18(16-6-4-3-5-7-16)24-20(25-19)23-17-10-8-15(14-21)9-11-17/h3-11,13H,2,12H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112932494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).