3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

C26H22ClN4O2S+ — CID 90148057

About 3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 90148057) has the molecular formula C26H22ClN4O2S+ and a molecular weight of 490.01 g/mol. Its IUPAC name is 3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 90148057
• Molecular Formula: C26H22ClN4O2S+
• Molecular Weight: 490.01 g/mol
• Exact Mass: 489.11
• IUPAC Name: 3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: Cc1cc(Cl)c(-c2cccc(-c3c(O)[n+](Cc4cnc(C)s4)c4c(C)cccn4c3=O)c2)cn1
• InChI: InChI=1S/C26H21ClN4O2S/c1-15-6-5-9-30-24(15)31(14-20-12-29-17(3)34-20)26(33)23(25(30)32)19-8-4-7-18(11-19)21-13-28-16(2)10-22(21)27/h4-13H,14H2,1-3H3/p+1
• InChIKey: UPKVSRWECUXWPE-UHFFFAOYSA-O
• XLogP: 5.11
• TPSA: 71.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.01
LogP ≤ 5	5.11
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-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 90148057) is 3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

What is the SMILES notation for 3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?

The canonical SMILES for 3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1cc(Cl)c(-c2cccc(-c3c(O)[n+](Cc4cnc(C)s4)c4c(C)cccn4c3=O)c2)cn1.

What is the InChIKey of 3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?

The InChIKey is UPKVSRWECUXWPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21ClN4O2S/c1-15-6-5-9-30-24(15)31(14-20-12-29-17(3)34-20)26(33)23(25(30)32)19-8-4-7-18(11-19)21-13-28-16(2)10-22(21)27/h4-13H,14H2,1-3H3/p+1.

What are the key properties of 3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?

3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 490.01 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-6-methyl-3-pyridinyl)phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 90148057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).