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

C29H27N3O3 — CID 68878457

IUPAC2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(=O)c(Oc2ccc(OC)cc2)c(C)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C29H27N3O3/c1-4-7-27-31-29(33)28(35-25-16-14-24(34-3)15-17-25)20(2)32(27)19-21-10-12-22(13-11-21)26-9-6-5-8-23(26)18-30/h5-6,8-17H,4,7,19H2,1-3H3
InChIKeyJREJRJHCLJMEMB-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.89
Rot. Bonds8

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

2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile (PubChem CID 68878457) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
PubChem CID68878457
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(=O)c(Oc2ccc(OC)cc2)c(C)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C29H27N3O3/c1-4-7-27-31-29(33)28(35-25-16-14-24(34-3)15-17-25)20(2)32(27)19-21-10-12-22(13-11-21)26-9-6-5-8-23(26)18-30/h5-6,8-17H,4,7,19H2,1-3H3
InChIKeyJREJRJHCLJMEMB-UHFFFAOYSA-N
XLogP5.89
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile with MolForge

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Related Compounds

2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
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2-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
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2-[4-[(4-hydroxy-6,6-dimethyl-2-propyl-4H-furo[3,4-d]imidazol-3-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-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 68877634
CID 88997482
CID 88997482
2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile (CID 68878457) is 2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile is CCCc1nc(=O)c(Oc2ccc(OC)cc2)c(C)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
The InChIKey is JREJRJHCLJMEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-4-7-27-31-29(33)28(35-25-16-14-24(34-3)15-17-25)20(2)32(27)19-21-10-12-22(13-11-21)26-9-6-5-8-23(26)18-30/h5-6,8-17H,4,7,19H2,1-3H3.
What are the key properties of 2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile has a molecular weight of 465.55 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 68878457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).