2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate

C31H28N2O5 — CID 175178473

About 2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate

2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate (PubChem CID 175178473) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate.

Molecular Properties

• Compound Name: 2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate
• PubChem CID: 175178473
• Molecular Formula: C31H28N2O5
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate
• SMILES: COc1cccc(COc2ccc(Cn3c(=O)c(C)c(-c4ccccc4[O-])[n+]4ccccc34)cc2OC)c1
• InChI: InChI=1S/C31H28N2O5/c1-21-30(25-11-4-5-12-26(25)34)32-16-7-6-13-29(32)33(31(21)35)19-22-14-15-27(28(18-22)37-3)38-20-23-9-8-10-24(17-23)36-2/h4-18H,19-20H2,1-3H3
• InChIKey: OIAPUBANGDRPBK-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 76.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate?

The IUPAC name of 2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate (CID 175178473) is 2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate.

What is the SMILES notation for 2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate?

The canonical SMILES for 2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate is COc1cccc(COc2ccc(Cn3c(=O)c(C)c(-c4ccccc4[O-])[n+]4ccccc34)cc2OC)c1.

What is the InChIKey of 2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate?

The InChIKey is OIAPUBANGDRPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-21-30(25-11-4-5-12-26(25)34)32-16-7-6-13-29(32)33(31(21)35)19-22-14-15-27(28(18-22)37-3)38-20-23-9-8-10-24(17-23)36-2/h4-18H,19-20H2,1-3H3.

What are the key properties of 2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate?

2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate has a molecular weight of 508.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate is sourced from PubChem (CID 175178473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).