2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile

C30H27N3O4 — CID 59351583

IUPAC2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
SMILESCCCc1cc(=O)n(CC(=O)c2ccc(OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H27N3O4/c1-3-6-25-17-29(35)33(20-28(34)23-13-15-26(37-2)16-14-23)30(36)32(25)19-21-9-11-22(12-10-21)27-8-5-4-7-24(27)18-31/h4-5,7-17H,3,6,19-20H2,1-2H3
InChIKeyCOPGVPJJTRMAAZ-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.44
Rot. Bonds9

About 2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile

2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile (PubChem CID 59351583) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
PubChem CID59351583
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
SMILESCCCc1cc(=O)n(CC(=O)c2ccc(OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H27N3O4/c1-3-6-25-17-29(35)33(20-28(34)23-13-15-26(37-2)16-14-23)30(36)32(25)19-21-9-11-22(12-10-21)27-8-5-4-7-24(27)18-31/h4-5,7-17H,3,6,19-20H2,1-2H3
InChIKeyCOPGVPJJTRMAAZ-UHFFFAOYSA-N
XLogP4.44
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile with MolForge

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Related Compounds

2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 68878457
2-[4-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351828
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
CID 19012285
2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
CID 59351491
2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10413651
2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 67940236
methyl 2-[[4-(2-cyanophenyl)benzoyl]amino]-4-(4-methoxyphenyl)butanoate
CID 166316434
6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-N,N-dimethyl-2-oxopyridine-3-carboxamide
CID 19012366
CID 88997482
CID 88997482
2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 57461061
2-[4-[2-[(4-methoxyphenyl)methoxy]ethyl]phenyl]benzonitrile
CID 21257477

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile (CID 59351583) is 2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile is CCCc1cc(=O)n(CC(=O)c2ccc(OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
The InChIKey is COPGVPJJTRMAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-3-6-25-17-29(35)33(20-28(34)23-13-15-26(37-2)16-14-23)30(36)32(25)19-21-9-11-22(12-10-21)27-8-5-4-7-24(27)18-31/h4-5,7-17H,3,6,19-20H2,1-2H3.
What are the key properties of 2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile has a molecular weight of 493.56 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 59351583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).