3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one

C27H22Cl2N3O3S+ — CID 118579415

About 3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one

3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 118579415) has the molecular formula C27H22Cl2N3O3S+ and a molecular weight of 539.46 g/mol. Its IUPAC name is 3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 118579415
• Molecular Formula: C27H22Cl2N3O3S+
• Molecular Weight: 539.46 g/mol
• Exact Mass: 538.08
• IUPAC Name: 3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: COc1cc(-c2ccc(C)cc2Cl)cc(-c2c(O)[n+](Cc3cnc(Cl)s3)c3c(C)cccn3c2=O)c1
• InChI: InChI=1S/C27H21Cl2N3O3S/c1-15-6-7-21(22(28)9-15)17-10-18(12-19(11-17)35-3)23-25(33)31-8-4-5-16(2)24(31)32(26(23)34)14-20-13-30-27(29)36-20/h4-13H,14H2,1-3H3/p+1
• InChIKey: BFBJBESISPBOCV-UHFFFAOYSA-O
• XLogP: 6.06
• TPSA: 67.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
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 3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (CID 118579415) is 3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.

What is the SMILES notation for 3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?

The canonical SMILES for 3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is COc1cc(-c2ccc(C)cc2Cl)cc(-c2c(O)[n+](Cc3cnc(Cl)s3)c3c(C)cccn3c2=O)c1.

What is the InChIKey of 3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?

The InChIKey is BFBJBESISPBOCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21Cl2N3O3S/c1-15-6-7-21(22(28)9-15)17-10-18(12-19(11-17)35-3)23-25(33)31-8-4-5-16(2)24(31)32(26(23)34)14-20-13-30-27(29)36-20/h4-13H,14H2,1-3H3/p+1.

What are the key properties of 3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?

3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 539.46 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-chloro-4-methylphenyl)-5-methoxyphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 118579415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).