3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one

C16H11ClF3N2O3+ — CID 154001636

IUPAC3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESC[n+]1c(O)c(-c2cc(Cl)cc(OC(F)(F)F)c2)c(=O)n2ccccc21
InChIInChI=1S/C16H10ClF3N2O3/c1-21-12-4-2-3-5-22(12)15(24)13(14(21)23)9-6-10(17)8-11(7-9)25-16(18,19)20/h2-8H,1H3/p+1
InChIKeyVCQJSMWGQBJRCD-UHFFFAOYSA-O
MW371.72 g/mol
LogP3.05
Rot. Bonds2

About 3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one

3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 154001636) has the molecular formula C16H11ClF3N2O3+ and a molecular weight of 371.72 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID154001636
Molecular FormulaC16H11ClF3N2O3+
Molecular Weight371.72 g/mol
Exact Mass371.04
IUPAC Name3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESC[n+]1c(O)c(-c2cc(Cl)cc(OC(F)(F)F)c2)c(=O)n2ccccc21
InChIInChI=1S/C16H10ClF3N2O3/c1-21-12-4-2-3-5-22(12)15(24)13(14(21)23)9-6-10(17)8-11(7-9)25-16(18,19)20/h2-8H,1H3/p+1
InChIKeyVCQJSMWGQBJRCD-UHFFFAOYSA-O
XLogP3.05
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.72
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
CID 150716211
3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4-dimethyl-1,2,4-triazol-4-ium
CID 123237456
1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 59623719
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-phenyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 70925904
3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278116
3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278128
3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride
CID 134629860
3-(3-chloro-4-fluorophenyl)-5-(trifluoromethoxy)phenol
CID 53222067
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 143845708
3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 171475792
4-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoic acid
CID 53222015
3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol
CID 53222073

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (CID 154001636) is 3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is C[n+]1c(O)c(-c2cc(Cl)cc(OC(F)(F)F)c2)c(=O)n2ccccc21.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is VCQJSMWGQBJRCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H10ClF3N2O3/c1-21-12-4-2-3-5-22(12)15(24)13(14(21)23)9-6-10(17)8-11(7-9)25-16(18,19)20/h2-8H,1H3/p+1.
What are the key properties of 3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 371.72 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 154001636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).