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

C19H13ClF2N3O2S+ — CID 50940112

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1cccn2c(=O)c(-c3ccc(F)cc3F)c(O)[n+](Cc3cnc(Cl)s3)c12
InChIInChI=1S/C19H12ClF2N3O2S/c1-10-3-2-6-24-16(10)25(9-12-8-23-19(20)28-12)18(27)15(17(24)26)13-5-4-11(21)7-14(13)22/h2-8H,9H2,1H3/p+1
InChIKeyATRLXSMHGOZXRF-UHFFFAOYSA-O
MW420.85 g/mol
LogP3.70
Rot. Bonds3

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50940112) has the molecular formula C19H13ClF2N3O2S+ and a molecular weight of 420.85 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID50940112
Molecular FormulaC19H13ClF2N3O2S+
Molecular Weight420.85 g/mol
Exact Mass420.04
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1cccn2c(=O)c(-c3ccc(F)cc3F)c(O)[n+](Cc3cnc(Cl)s3)c12
InChIInChI=1S/C19H12ClF2N3O2S/c1-10-3-2-6-24-16(10)25(9-12-8-23-19(20)28-12)18(27)15(17(24)26)13-5-4-11(21)7-14(13)22/h2-8H,9H2,1H3/p+1
InChIKeyATRLXSMHGOZXRF-UHFFFAOYSA-O
XLogP3.70
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.70
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 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50940112) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1cccn2c(=O)c(-c3ccc(F)cc3F)c(O)[n+](Cc3cnc(Cl)s3)c12.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is ATRLXSMHGOZXRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H12ClF2N3O2S/c1-10-3-2-6-24-16(10)25(9-12-8-23-19(20)28-12)18(27)15(17(24)26)13-5-4-11(21)7-14(13)22/h2-8H,9H2,1H3/p+1.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 420.85 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50940112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).