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

C28H22ClF3N3O2S+ — CID 130350479

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

3-[4-chloro-3-[2-methyl-4-(trifluoromethyl)phenyl]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 130350479) has the molecular formula C28H22ClF3N3O2S+ and a molecular weight of 557.02 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-methyl-4-(trifluoromethyl)phenyl]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-[4-chloro-3-[2-methyl-4-(trifluoromethyl)phenyl]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: 130350479
• Molecular Formula: C28H22ClF3N3O2S+
• Molecular Weight: 557.02 g/mol
• Exact Mass: 556.11
• IUPAC Name: 3-[4-chloro-3-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: Cc1ncc(C[n+]2c(O)c(-c3ccc(Cl)c(-c4ccc(C(F)(F)F)cc4C)c3)c(=O)n3cccc(C)c32)s1
• InChI: InChI=1S/C28H21ClF3N3O2S/c1-15-5-4-10-34-25(15)35(14-20-13-33-17(3)38-20)27(37)24(26(34)36)18-6-9-23(29)22(12-18)21-8-7-19(11-16(21)2)28(30,31)32/h4-13H,14H2,1-3H3/p+1
• InChIKey: YCXKDIPDFJMWHQ-UHFFFAOYSA-O
• XLogP: 6.73
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.02
LogP ≤ 5	6.73
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 3-[4-chloro-3-[2-methyl-4-(trifluoromethyl)phenyl]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-[4-chloro-3-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 130350479) is 3-[4-chloro-3-[2-methyl-4-(trifluoromethyl)phenyl]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-[4-chloro-3-[2-methyl-4-(trifluoromethyl)phenyl]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-[4-chloro-3-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1ncc(C[n+]2c(O)c(-c3ccc(Cl)c(-c4ccc(C(F)(F)F)cc4C)c3)c(=O)n3cccc(C)c32)s1.

What is the InChIKey of 3-[4-chloro-3-[2-methyl-4-(trifluoromethyl)phenyl]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 YCXKDIPDFJMWHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H21ClF3N3O2S/c1-15-5-4-10-34-25(15)35(14-20-13-33-17(3)38-20)27(37)24(26(34)36)18-6-9-23(29)22(12-18)21-8-7-19(11-16(21)2)28(30,31)32/h4-13H,14H2,1-3H3/p+1.

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

3-[4-chloro-3-[2-methyl-4-(trifluoromethyl)phenyl]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 557.02 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[2-methyl-4-(trifluoromethyl)phenyl]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 130350479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).