2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile

C31H29N3O2 — CID 57460487

IUPAC2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCc1nc(C2CC2)c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C31H29N3O2/c1-20(2)36-27-16-14-26(15-17-27)34-21(3)33-30(24-12-13-24)29(31(34)35)18-22-8-10-23(11-9-22)28-7-5-4-6-25(28)19-32/h4-11,14-17,20,24H,12-13,18H2,1-3H3
InChIKeyLHXLRBHDLVKWFL-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.34
Rot. Bonds7

About 2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 57460487) has the molecular formula C31H29N3O2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID57460487
Molecular FormulaC31H29N3O2
Molecular Weight475.59 g/mol
Exact Mass475.23
IUPAC Name2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCc1nc(C2CC2)c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C31H29N3O2/c1-20(2)36-27-16-14-26(15-17-27)34-21(3)33-30(24-12-13-24)29(31(34)35)18-22-8-10-23(11-9-22)28-7-5-4-6-25(28)19-32/h4-11,14-17,20,24H,12-13,18H2,1-3H3
InChIKeyLHXLRBHDLVKWFL-UHFFFAOYSA-N
XLogP6.34
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 57460487) is 2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile is Cc1nc(C2CC2)c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n1-c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is LHXLRBHDLVKWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2/c1-20(2)36-27-16-14-26(15-17-27)34-21(3)33-30(24-12-13-24)29(31(34)35)18-22-8-10-23(11-9-22)28-7-5-4-6-25(28)19-32/h4-11,14-17,20,24H,12-13,18H2,1-3H3.
What are the key properties of 2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 475.59 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).