4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one

C31H29N2O4+ — CID 175186769

About 4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one

4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one (PubChem CID 175186769) has the molecular formula C31H29N2O4+ and a molecular weight of 493.58 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one.

Molecular Properties

• Compound Name: 4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one
• PubChem CID: 175186769
• Molecular Formula: C31H29N2O4+
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.21
• IUPAC Name: 4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one
• SMILES: COc1cc(Cn2c(=O)c(C)c(-c3ccc(O)cc3)[n+]3ccccc23)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C31H28N2O4/c1-21-7-9-23(10-8-21)20-37-27-16-11-24(18-28(27)36-3)19-33-29-6-4-5-17-32(29)30(22(2)31(33)35)25-12-14-26(34)15-13-25/h4-18H,19-20H2,1-3H3/p+1
• InChIKey: ONLJFKORBPDYMX-UHFFFAOYSA-O
• XLogP: 5.21
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one?

The IUPAC name of 4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one (CID 175186769) is 4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one.

What is the SMILES notation for 4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one?

The canonical SMILES for 4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one is COc1cc(Cn2c(=O)c(C)c(-c3ccc(O)cc3)[n+]3ccccc23)ccc1OCc1ccc(C)cc1.

What is the InChIKey of 4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one?

The InChIKey is ONLJFKORBPDYMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H28N2O4/c1-21-7-9-23(10-8-21)20-37-27-16-11-24(18-28(27)36-3)19-33-29-6-4-5-17-32(29)30(22(2)31(33)35)25-12-14-26(34)15-13-25/h4-18H,19-20H2,1-3H3/p+1.

What are the key properties of 4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one?

4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one has a molecular weight of 493.58 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one is sourced from PubChem (CID 175186769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).