2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane

C26H36N2O4 — CID 145323745

IUPAC2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane
SMILESC=C/C(C)=C(\C=C)Cc1c(O)nc(CCCC)n(-c2c(OC)cccc2OC)c1=O.CC
InChIInChI=1S/C24H30N2O4.C2H6/c1-7-10-14-21-25-23(27)18(15-17(9-3)16(4)8-2)24(28)26(21)22-19(29-5)12-11-13-20(22)30-6;1-2/h8-9,11-13,27H,2-3,7,10,14-15H2,1,4-6H3;1-2H3/b17-16+;
InChIKeyNGCNOGWSSWQZQH-CMBBICFISA-N
MW440.58 g/mol
LogP5.56
Rot. Bonds10

About 2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane

2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane (PubChem CID 145323745) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane.

Molecular Properties

Compound Name2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane
PubChem CID145323745
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane
SMILESC=C/C(C)=C(\C=C)Cc1c(O)nc(CCCC)n(-c2c(OC)cccc2OC)c1=O.CC
InChIInChI=1S/C24H30N2O4.C2H6/c1-7-10-14-21-25-23(27)18(15-17(9-3)16(4)8-2)24(28)26(21)22-19(29-5)12-11-13-20(22)30-6;1-2/h8-9,11-13,27H,2-3,7,10,14-15H2,1,4-6H3;1-2H3/b17-16+;
InChIKeyNGCNOGWSSWQZQH-CMBBICFISA-N
XLogP5.56
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane 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 2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane?
The IUPAC name of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane (CID 145323745) is 2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane.
What is the SMILES notation for 2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane?
The canonical SMILES for 2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane is C=C/C(C)=C(\C=C)Cc1c(O)nc(CCCC)n(-c2c(OC)cccc2OC)c1=O.CC.
What is the InChIKey of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane?
The InChIKey is NGCNOGWSSWQZQH-CMBBICFISA-N. The full InChI is InChI=1S/C24H30N2O4.C2H6/c1-7-10-14-21-25-23(27)18(15-17(9-3)16(4)8-2)24(28)26(21)22-19(29-5)12-11-13-20(22)30-6;1-2/h8-9,11-13,27H,2-3,7,10,14-15H2,1,4-6H3;1-2H3/b17-16+;.
What are the key properties of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane?
2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane has a molecular weight of 440.58 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane is sourced from PubChem (CID 145323745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).