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

C28H25N3O2 — CID 68879186

IUPAC2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(=O)c(-c2ccc(O)cc2)c(C)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C28H25N3O2/c1-3-6-26-30-28(33)27(22-13-15-24(32)16-14-22)19(2)31(26)18-20-9-11-21(12-10-20)25-8-5-4-7-23(25)17-29/h4-5,7-16,32H,3,6,18H2,1-2H3
InChIKeyQKJNEKQYFSXGMC-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.46
Rot. Bonds6

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

2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile (PubChem CID 68879186) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
PubChem CID68879186
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(=O)c(-c2ccc(O)cc2)c(C)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C28H25N3O2/c1-3-6-26-30-28(33)27(22-13-15-24(32)16-14-22)19(2)31(26)18-20-9-11-21(12-10-20)25-8-5-4-7-23(25)17-29/h4-5,7-16,32H,3,6,18H2,1-2H3
InChIKeyQKJNEKQYFSXGMC-UHFFFAOYSA-N
XLogP5.46
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
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2-[4-[(2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
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2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
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2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 57461061
2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile
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2-[4-[(5-bromo-2-butyl-4-ethyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile (CID 68879186) is 2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile is CCCc1nc(=O)c(-c2ccc(O)cc2)c(C)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
The InChIKey is QKJNEKQYFSXGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-3-6-26-30-28(33)27(22-13-15-24(32)16-14-22)19(2)31(26)18-20-9-11-21(12-10-20)25-8-5-4-7-23(25)17-29/h4-5,7-16,32H,3,6,18H2,1-2H3.
What are the key properties of 2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile has a molecular weight of 435.53 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 68879186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).