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

C19H13Cl2FN3O2S+ — CID 50940114

IUPAC3-(3-chloro-2-fluorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1cccn2c(=O)c(-c3cccc(Cl)c3F)c(O)[n+](Cc3cnc(Cl)s3)c12
InChIInChI=1S/C19H12Cl2FN3O2S/c1-10-4-3-7-24-16(10)25(9-11-8-23-19(21)28-11)18(27)14(17(24)26)12-5-2-6-13(20)15(12)22/h2-8H,9H2,1H3/p+1
InChIKeyQQQBGSGPZJBRPG-UHFFFAOYSA-O
MW437.30 g/mol
LogP4.22
Rot. Bonds3

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

3-(3-chloro-2-fluorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50940114) has the molecular formula C19H13Cl2FN3O2S+ and a molecular weight of 437.30 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID50940114
Molecular FormulaC19H13Cl2FN3O2S+
Molecular Weight437.30 g/mol
Exact Mass436.01
IUPAC Name3-(3-chloro-2-fluorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1cccn2c(=O)c(-c3cccc(Cl)c3F)c(O)[n+](Cc3cnc(Cl)s3)c12
InChIInChI=1S/C19H12Cl2FN3O2S/c1-10-4-3-7-24-16(10)25(9-11-8-23-19(21)28-11)18(27)14(17(24)26)12-5-2-6-13(20)15(12)22/h2-8H,9H2,1H3/p+1
InChIKeyQQQBGSGPZJBRPG-UHFFFAOYSA-O
XLogP4.22
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50940114) is 3-(3-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-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-chloro-2-fluorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1cccn2c(=O)c(-c3cccc(Cl)c3F)c(O)[n+](Cc3cnc(Cl)s3)c12.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is QQQBGSGPZJBRPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H12Cl2FN3O2S/c1-10-4-3-7-24-16(10)25(9-11-8-23-19(21)28-11)18(27)14(17(24)26)12-5-2-6-13(20)15(12)22/h2-8H,9H2,1H3/p+1.
What are the key properties of 3-(3-chloro-2-fluorophenyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
3-(3-chloro-2-fluorophenyl)-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 437.30 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-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 50940114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).