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

C21H17F3N3O2S+ — CID 50940227

IUPAC2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1ncc(C[n+]2c(O)c(-c3cccc(C(F)(F)F)c3)c(=O)n3cccc(C)c32)s1
InChIInChI=1S/C21H16F3N3O2S/c1-12-5-4-8-26-18(12)27(11-16-10-25-13(2)30-16)20(29)17(19(26)28)14-6-3-7-15(9-14)21(22,23)24/h3-10H,11H2,1-2H3/p+1
InChIKeyWIFKODFBSAFJME-UHFFFAOYSA-O
MW432.45 g/mol
LogP4.10
Rot. Bonds3

About 2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethyl)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-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50940227) has the molecular formula C21H17F3N3O2S+ and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethyl)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-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID50940227
Molecular FormulaC21H17F3N3O2S+
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1ncc(C[n+]2c(O)c(-c3cccc(C(F)(F)F)c3)c(=O)n3cccc(C)c32)s1
InChIInChI=1S/C21H16F3N3O2S/c1-12-5-4-8-26-18(12)27(11-16-10-25-13(2)30-16)20(29)17(19(26)28)14-6-3-7-15(9-14)21(22,23)24/h3-10H,11H2,1-2H3/p+1
InChIKeyWIFKODFBSAFJME-UHFFFAOYSA-O
XLogP4.10
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.10
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 2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethyl)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-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50940227) is 2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1ncc(C[n+]2c(O)c(-c3cccc(C(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-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is WIFKODFBSAFJME-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16F3N3O2S/c1-12-5-4-8-26-18(12)27(11-16-10-25-13(2)30-16)20(29)17(19(26)28)14-6-3-7-15(9-14)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 432.45 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50940227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).