6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one

C28H38N4O3 — CID 66760908

IUPAC6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one
SMILESCCCCc1nc(C)n(-c2ncc(OCC)cn2)c(=O)c1Cc1cc(CCC)c(O)c(CCC)c1
InChIInChI=1S/C28H38N4O3/c1-6-10-13-25-24(16-20-14-21(11-7-2)26(33)22(15-20)12-8-3)27(34)32(19(5)31-25)28-29-17-23(18-30-28)35-9-4/h14-15,17-18,33H,6-13,16H2,1-5H3
InChIKeyJKSRETNJYSQTBT-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.27
Rot. Bonds12

About 6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one

6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one (PubChem CID 66760908) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one
PubChem CID66760908
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one
SMILESCCCCc1nc(C)n(-c2ncc(OCC)cn2)c(=O)c1Cc1cc(CCC)c(O)c(CCC)c1
InChIInChI=1S/C28H38N4O3/c1-6-10-13-25-24(16-20-14-21(11-7-2)26(33)22(15-20)12-8-3)27(34)32(19(5)31-25)28-29-17-23(18-30-28)35-9-4/h14-15,17-18,33H,6-13,16H2,1-5H3
InChIKeyJKSRETNJYSQTBT-UHFFFAOYSA-N
XLogP5.27
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one (CID 66760908) is 6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one is CCCCc1nc(C)n(-c2ncc(OCC)cn2)c(=O)c1Cc1cc(CCC)c(O)c(CCC)c1.
What is the InChIKey of 6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one?
The InChIKey is JKSRETNJYSQTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-6-10-13-25-24(16-20-14-21(11-7-2)26(33)22(15-20)12-8-3)27(34)32(19(5)31-25)28-29-17-23(18-30-28)35-9-4/h14-15,17-18,33H,6-13,16H2,1-5H3.
What are the key properties of 6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one?
6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one has a molecular weight of 478.64 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66760908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).