4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one

C29H30N2O4 — CID 141477682

About 4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one

4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one (PubChem CID 141477682) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one
• PubChem CID: 141477682
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: 4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one
• SMILES: C=CC(C)(C)c1cc(C2CC(c3ccc(O)cc3)=NC(=O)N2c2ccccc2C)c(OC)cc1O
• InChI: InChI=1S/C29H30N2O4/c1-6-29(3,4)22-15-21(27(35-5)17-26(22)33)25-16-23(19-11-13-20(32)14-12-19)30-28(34)31(25)24-10-8-7-9-18(24)2/h6-15,17,25,32-33H,1,16H2,2-5H3
• InChIKey: RWJYIGMCBKPHHF-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 82.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one?

The IUPAC name of 4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one (CID 141477682) is 4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one.

What is the SMILES notation for 4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one?

The canonical SMILES for 4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one is C=CC(C)(C)c1cc(C2CC(c3ccc(O)cc3)=NC(=O)N2c2ccccc2C)c(OC)cc1O.

What is the InChIKey of 4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one?

The InChIKey is RWJYIGMCBKPHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-6-29(3,4)22-15-21(27(35-5)17-26(22)33)25-16-23(19-11-13-20(32)14-12-19)30-28(34)31(25)24-10-8-7-9-18(24)2/h6-15,17,25,32-33H,1,16H2,2-5H3.

What are the key properties of 4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one?

4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one has a molecular weight of 470.57 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one is sourced from PubChem (CID 141477682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).