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

C21H17F3N3O3S+ — CID 50940122

IUPAC2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1ncc(C[n+]2c(O)c(-c3cccc(OC(F)(F)F)c3)c(=O)n3cccc(C)c32)s1
InChIInChI=1S/C21H16F3N3O3S/c1-12-5-4-8-26-18(12)27(11-16-10-25-13(2)31-16)20(29)17(19(26)28)14-6-3-7-15(9-14)30-21(22,23)24/h3-10H,11H2,1-2H3/p+1
InChIKeyXTZNXRSVHFJPDH-UHFFFAOYSA-O
MW448.45 g/mol
LogP3.98
Rot. Bonds4

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

2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50940122) has the molecular formula C21H17F3N3O3S+ and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID50940122
Molecular FormulaC21H17F3N3O3S+
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1ncc(C[n+]2c(O)c(-c3cccc(OC(F)(F)F)c3)c(=O)n3cccc(C)c32)s1
InChIInChI=1S/C21H16F3N3O3S/c1-12-5-4-8-26-18(12)27(11-16-10-25-13(2)31-16)20(29)17(19(26)28)14-6-3-7-15(9-14)30-21(22,23)24/h3-10H,11H2,1-2H3/p+1
InChIKeyXTZNXRSVHFJPDH-UHFFFAOYSA-O
XLogP3.98
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50940122) is 2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1ncc(C[n+]2c(O)c(-c3cccc(OC(F)(F)F)c3)c(=O)n3cccc(C)c32)s1.
What is the InChIKey of 2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is XTZNXRSVHFJPDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16F3N3O3S/c1-12-5-4-8-26-18(12)27(11-16-10-25-13(2)31-16)20(29)17(19(26)28)14-6-3-7-15(9-14)30-21(22,23)24/h3-10H,11H2,1-2H3/p+1.
What are the key properties of 2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 448.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50940122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).