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

C26H27N3O — CID 59469496

IUPAC2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)n(C=C(C)C)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H27N3O/c1-5-8-25-24(26(30)29(17-18(2)3)19(4)28-25)15-20-11-13-21(14-12-20)23-10-7-6-9-22(23)16-27/h6-7,9-14,17H,5,8,15H2,1-4H3
InChIKeyFGPXYAMBVRVEID-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.51
Rot. Bonds6

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

2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 59469496) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID59469496
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)n(C=C(C)C)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H27N3O/c1-5-8-25-24(26(30)29(17-18(2)3)19(4)28-25)15-20-11-13-21(14-12-20)23-10-7-6-9-22(23)16-27/h6-7,9-14,17H,5,8,15H2,1-4H3
InChIKeyFGPXYAMBVRVEID-UHFFFAOYSA-N
XLogP5.51
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[1-(2-hydroxyethyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
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2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
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2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]benzonitrile
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2-[4-[[2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
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2-[4-[(6-oxo-2,4-dipropyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135503723
2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
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2-[4-[[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
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2-[4-[[1-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
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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-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460137
2-[4-[[4-butyl-1-(3-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460522
2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 59469496) is 2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCc1nc(C)n(C=C(C)C)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is FGPXYAMBVRVEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-5-8-25-24(26(30)29(17-18(2)3)19(4)28-25)15-20-11-13-21(14-12-20)23-10-7-6-9-22(23)16-27/h6-7,9-14,17H,5,8,15H2,1-4H3.
What are the key properties of 2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 397.52 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 59469496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).