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

C25H21ClN3O3S+ — CID 172781597

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCOc1cc(C#CC2CC2)cc(-c2c(O)[n+](Cc3cnc(Cl)s3)c3c(C)cccn3c2=O)c1
InChIInChI=1S/C25H20ClN3O3S/c1-15-4-3-9-28-22(15)29(14-20-13-27-25(26)33-20)24(31)21(23(28)30)18-10-17(8-7-16-5-6-16)11-19(12-18)32-2/h3-4,9-13,16H,5-6,14H2,1-2H3/p+1
InChIKeyOIIAQIWMXIQJTG-UHFFFAOYSA-O
MW478.98 g/mol
LogP4.20
Rot. Bonds4

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 172781597) has the molecular formula C25H21ClN3O3S+ and a molecular weight of 478.98 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-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-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID172781597
Molecular FormulaC25H21ClN3O3S+
Molecular Weight478.98 g/mol
Exact Mass478.10
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCOc1cc(C#CC2CC2)cc(-c2c(O)[n+](Cc3cnc(Cl)s3)c3c(C)cccn3c2=O)c1
InChIInChI=1S/C25H20ClN3O3S/c1-15-4-3-9-28-22(15)29(14-20-13-27-25(26)33-20)24(31)21(23(28)30)18-10-17(8-7-16-5-6-16)11-19(12-18)32-2/h3-4,9-13,16H,5-6,14H2,1-2H3/p+1
InChIKeyOIIAQIWMXIQJTG-UHFFFAOYSA-O
XLogP4.20
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-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-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (CID 172781597) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-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-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-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-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is COc1cc(C#CC2CC2)cc(-c2c(O)[n+](Cc3cnc(Cl)s3)c3c(C)cccn3c2=O)c1.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is OIIAQIWMXIQJTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20ClN3O3S/c1-15-4-3-9-28-22(15)29(14-20-13-27-25(26)33-20)24(31)21(23(28)30)18-10-17(8-7-16-5-6-16)11-19(12-18)32-2/h3-4,9-13,16H,5-6,14H2,1-2H3/p+1.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 478.98 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(2-cyclopropylethynyl)-5-methoxyphenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 172781597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).