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

C20H19N5 — CID 112879416

IUPAC4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCC(C)Nc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H19N5/c1-14(2)22-18-12-19(23-17-10-8-15(13-21)9-11-17)25-20(24-18)16-6-4-3-5-7-16/h3-12,14H,1-2H3,(H2,22,23,24,25)
InChIKeyRNBXLCRABMMMPB-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.58
Rot. Bonds5

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

4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112879416) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112879416
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCC(C)Nc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H19N5/c1-14(2)22-18-12-19(23-17-10-8-15(13-21)9-11-17)25-20(24-18)16-6-4-3-5-7-16/h3-12,14H,1-2H3,(H2,22,23,24,25)
InChIKeyRNBXLCRABMMMPB-UHFFFAOYSA-N
XLogP4.58
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

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Rilpivirine
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Senexin A
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4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270788
4-Amino-2,6-diphenylpyrimidine
CID 619020
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
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4-Amino-2,6-diphenylpyrimidine-5-carbonitrile
CID 2303947
4-(Methylamino)-2,6-diphenylpyrimidine-5-carbonitrile
CID 1480496
3-Pyridinecarbonitrile, 4-(dimethylamino)-6-methyl-2-((phenylmethyl)amino)-
CID 660897
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 697231

Frequently Asked Questions

What is the IUPAC name of 4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112879416) is 4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile is CC(C)Nc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is RNBXLCRABMMMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-14(2)22-18-12-19(23-17-10-8-15(13-21)9-11-17)25-20(24-18)16-6-4-3-5-7-16/h3-12,14H,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile?
4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112879416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).