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

C19H11Cl2F3N3O2S+ — CID 50939383

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C19H10Cl2F3N3O2S/c20-12-6-10(5-11(7-12)19(22,23)24)15-16(28)26-4-2-1-3-14(26)27(17(15)29)9-13-8-25-18(21)30-13/h1-8H,9H2/p+1
InChIKeyQXDRNTMQZRIPOM-UHFFFAOYSA-O
MW473.28 g/mol
LogP4.79
Rot. Bonds3

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50939383) has the molecular formula C19H11Cl2F3N3O2S+ and a molecular weight of 473.28 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID50939383
Molecular FormulaC19H11Cl2F3N3O2S+
Molecular Weight473.28 g/mol
Exact Mass471.99
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C19H10Cl2F3N3O2S/c20-12-6-10(5-11(7-12)19(22,23)24)15-16(28)26-4-2-1-3-14(26)27(17(15)29)9-13-8-25-18(21)30-13/h1-8H,9H2/p+1
InChIKeyQXDRNTMQZRIPOM-UHFFFAOYSA-O
XLogP4.79
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 54.79
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-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50939383) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[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-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is QXDRNTMQZRIPOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H10Cl2F3N3O2S/c20-12-6-10(5-11(7-12)19(22,23)24)15-16(28)26-4-2-1-3-14(26)27(17(15)29)9-13-8-25-18(21)30-13/h1-8H,9H2/p+1.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 473.28 g/mol, XLogP of 4.79, 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-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50939383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).