2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

C31H31N3O — CID 57460655

IUPAC2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)n(-c2ccc(C(C)C)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C31H31N3O/c1-5-8-30-29(19-23-11-13-25(14-12-23)28-10-7-6-9-26(28)20-32)31(35)34(22(4)33-30)27-17-15-24(16-18-27)21(2)3/h6-7,9-18,21H,5,8,19H2,1-4H3
InChIKeyVCTHQHISIXMXBO-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.75
Rot. Bonds7

About 2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 57460655) has the molecular formula C31H31N3O and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID57460655
Molecular FormulaC31H31N3O
Molecular Weight461.61 g/mol
Exact Mass461.25
IUPAC Name2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)n(-c2ccc(C(C)C)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C31H31N3O/c1-5-8-30-29(19-23-11-13-25(14-12-23)28-10-7-6-9-26(28)20-32)31(35)34(22(4)33-30)27-17-15-24(16-18-27)21(2)3/h6-7,9-18,21H,5,8,19H2,1-4H3
InChIKeyVCTHQHISIXMXBO-UHFFFAOYSA-N
XLogP6.75
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460266
2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460376
2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460478
2-[4-[[1-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460699
2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460356
2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460585
2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 59469496
2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460592
2-[4-[[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460369
2-[4-[[4-butyl-1-(3-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460522
2-[4-[[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile;ethane
CID 143677249
2-[4-[[1-(2-hydroxyethyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 10385549

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 57460655) is 2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCc1nc(C)n(-c2ccc(C(C)C)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is VCTHQHISIXMXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O/c1-5-8-30-29(19-23-11-13-25(14-12-23)28-10-7-6-9-26(28)20-32)31(35)34(22(4)33-30)27-17-15-24(16-18-27)21(2)3/h6-7,9-18,21H,5,8,19H2,1-4H3.
What are the key properties of 2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 461.61 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).