2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile

C30H30N4O2 — CID 57461061

IUPAC2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(CC)c(-c2ccc(OCC)nc2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H30N4O2/c1-4-9-27-33-26(5-2)29(24-16-17-28(32-19-24)36-6-3)30(35)34(27)20-21-12-14-22(15-13-21)25-11-8-7-10-23(25)18-31/h7-8,10-17,19H,4-6,9,20H2,1-3H3
InChIKeyWKARDOUKEYNJAD-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.81
Rot. Bonds9

About 2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile

2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile (PubChem CID 57461061) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
PubChem CID57461061
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(CC)c(-c2ccc(OCC)nc2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H30N4O2/c1-4-9-27-33-26(5-2)29(24-16-17-28(32-19-24)36-6-3)30(35)34(27)20-21-12-14-22(15-13-21)25-11-8-7-10-23(25)18-31/h7-8,10-17,19H,4-6,9,20H2,1-3H3
InChIKeyWKARDOUKEYNJAD-UHFFFAOYSA-N
XLogP5.81
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile with MolForge

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Related Compounds

2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 57460071
2-[4-[(5-bromo-2-butyl-4-ethyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 57460095
2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
CID 57461052
2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 68879186
2-[4-[(2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943643
2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 67940303
2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 67940236
2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 68878457
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460908
2-[4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943935
2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460356

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile (CID 57461061) is 2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile is CCCc1nc(CC)c(-c2ccc(OCC)nc2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
The InChIKey is WKARDOUKEYNJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-4-9-27-33-26(5-2)29(24-16-17-28(32-19-24)36-6-3)30(35)34(27)20-21-12-14-22(15-13-21)25-11-8-7-10-23(25)18-31/h7-8,10-17,19H,4-6,9,20H2,1-3H3.
What are the key properties of 2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile?
2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile has a molecular weight of 478.60 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(6-ethoxy-3-pyridinyl)-4-ethyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57461061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).