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

C20H19N5 — CID 112879414

IUPAC2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCC(C)Nc1cc(Nc2ccccc2C#N)nc(-c2ccccc2)n1
InChIInChI=1S/C20H19N5/c1-14(2)22-18-12-19(23-17-11-7-6-10-16(17)13-21)25-20(24-18)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H2,22,23,24,25)
InChIKeyBQSJNLWVVOYSEB-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.58
Rot. Bonds5

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

2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112879414) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112879414
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCC(C)Nc1cc(Nc2ccccc2C#N)nc(-c2ccccc2)n1
InChIInChI=1S/C20H19N5/c1-14(2)22-18-12-19(23-17-11-7-6-10-16(17)13-21)25-20(24-18)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H2,22,23,24,25)
InChIKeyBQSJNLWVVOYSEB-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

2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881662
6-N-(2-methoxyphenyl)-2-phenyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112879380
2-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112880366
6-N-(3-methylphenyl)-2-phenyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112879366
6-(2-cyanoanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide
CID 112854264
6-(2-cyanoanilino)-N-(2-methoxyethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853277
6-(2-cyanoanilino)-N-cyclopropyl-2-phenylpyrimidine-4-carboxamide
CID 112851948
2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877966
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
2-phenyl-6-piperidin-1-yl-N-propan-2-ylpyrimidin-4-amine
CID 112879295
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865526
2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877501

Frequently Asked Questions

What is the IUPAC name of 2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112879414) is 2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile is CC(C)Nc1cc(Nc2ccccc2C#N)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is BQSJNLWVVOYSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-14(2)22-18-12-19(23-17-11-7-6-10-16(17)13-21)25-20(24-18)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile?
2-[[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 2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112879414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).