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

C20H19N5 — CID 112932629

IUPAC4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCNc1nc(Nc2ccc(C#N)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C20H19N5/c1-2-12-22-20-24-18(16-6-4-3-5-7-16)13-19(25-20)23-17-10-8-15(14-21)9-11-17/h3-11,13H,2,12H2,1H3,(H2,22,23,24,25)
InChIKeyFDMULTRDCYLJEI-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.58
Rot. Bonds6

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

4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112932629) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112932629
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCNc1nc(Nc2ccc(C#N)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C20H19N5/c1-2-12-22-20-24-18(16-6-4-3-5-7-16)13-19(25-20)23-17-10-8-15(14-21)9-11-17/h3-11,13H,2,12H2,1H3,(H2,22,23,24,25)
InChIKeyFDMULTRDCYLJEI-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-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112933699
4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112932494
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
4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112938019
4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112937400
4-N-(3-chloro-4-methoxyphenyl)-6-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 112932590
4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112934407
4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112906997
3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 124750224
2-N-benzyl-4-N-(4-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936904
4-N-(4-tert-butylphenyl)-2-N-[2-(dimethylamino)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935970

Frequently Asked Questions

What is the IUPAC name of 4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112932629) is 4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile is CCCNc1nc(Nc2ccc(C#N)cc2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is FDMULTRDCYLJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-2-12-22-20-24-18(16-6-4-3-5-7-16)13-19(25-20)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-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
4-[[6-phenyl-2-(propylamino)pyrimidin-4-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-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112932629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).