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

C30H25Cl2N2O4+ — CID 175179164

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

1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one (PubChem CID 175179164) has the molecular formula C30H25Cl2N2O4+ and a molecular weight of 548.45 g/mol. Its IUPAC name is 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one.

Molecular Properties

• Compound Name: 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one
• PubChem CID: 175179164
• Molecular Formula: C30H25Cl2N2O4+
• Molecular Weight: 548.45 g/mol
• Exact Mass: 547.12
• IUPAC Name: 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one
• SMILES: COc1cc(Cn2c(=O)c(C)c(-c3ccccc3O)[n+]3ccccc23)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H24Cl2N2O4/c1-19-29(23-7-3-4-8-25(23)35)33-14-6-5-9-28(33)34(30(19)36)17-20-10-13-26(27(15-20)37-2)38-18-21-11-12-22(31)16-24(21)32/h3-16H,17-18H2,1-2H3/p+1
• InChIKey: NTCDKZORYQROPP-UHFFFAOYSA-O
• XLogP: 6.21
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	6.21
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 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one?

The IUPAC name of 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one (CID 175179164) is 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one.

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

The canonical SMILES for 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one is COc1cc(Cn2c(=O)c(C)c(-c3ccccc3O)[n+]3ccccc23)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is NTCDKZORYQROPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H24Cl2N2O4/c1-19-29(23-7-3-4-8-25(23)35)33-14-6-5-9-28(33)34(30(19)36)17-20-10-13-26(27(15-20)37-2)38-18-21-11-12-22(31)16-24(21)32/h3-16H,17-18H2,1-2H3/p+1.

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

1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one has a molecular weight of 548.45 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one is sourced from PubChem (CID 175179164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).