1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate

C25H21ClF3N3O3 — CID 59623719

IUPAC1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESCC(C)CC(c1ccc(Cl)nc1)[n+]1c([O-])c(-c2cccc(OC(F)(F)F)c2)c(=O)n2ccccc21
InChIInChI=1S/C25H21ClF3N3O3/c1-15(2)12-19(17-9-10-20(26)30-14-17)32-21-8-3-4-11-31(21)23(33)22(24(32)34)16-6-5-7-18(13-16)35-25(27,28)29/h3-11,13-15,19H,12H2,1-2H3
InChIKeyUWXKNFBPACUBNC-UHFFFAOYSA-N
MW503.91 g/mol
LogP4.91
Rot. Bonds6

About 1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate

1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 59623719) has the molecular formula C25H21ClF3N3O3 and a molecular weight of 503.91 g/mol. Its IUPAC name is 1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID59623719
Molecular FormulaC25H21ClF3N3O3
Molecular Weight503.91 g/mol
Exact Mass503.12
IUPAC Name1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESCC(C)CC(c1ccc(Cl)nc1)[n+]1c([O-])c(-c2cccc(OC(F)(F)F)c2)c(=O)n2ccccc21
InChIInChI=1S/C25H21ClF3N3O3/c1-15(2)12-19(17-9-10-20(26)30-14-17)32-21-8-3-4-11-31(21)23(33)22(24(32)34)16-6-5-7-18(13-16)35-25(27,28)29/h3-11,13-15,19H,12H2,1-2H3
InChIKeyUWXKNFBPACUBNC-UHFFFAOYSA-N
XLogP4.91
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.91
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
CID 154001636
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
2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
CID 25218208
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 140640967
3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 87572507
5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one
CID 170748351
3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278116
1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate
CID 162514968
3-(2-methylpropyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-amine
CID 107105116
2-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 20709419
5,7-dichloro-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 89389879
5-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)pyridine
CID 134628617

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 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) is 1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate is CC(C)CC(c1ccc(Cl)nc1)[n+]1c([O-])c(-c2cccc(OC(F)(F)F)c2)c(=O)n2ccccc21.
What is the InChIKey of 1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is UWXKNFBPACUBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3/c1-15(2)12-19(17-9-10-20(26)30-14-17)32-21-8-3-4-11-31(21)23(33)22(24(32)34)16-6-5-7-18(13-16)35-25(27,28)29/h3-11,13-15,19H,12H2,1-2H3.
What are the key properties of 1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate?
1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 503.91 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 59623719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).