3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile

C18H12ClF3N3O2+ — CID 134278128

IUPAC3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
SMILESN#CCC[n+]1c(O)c(-c2cc(C(F)(F)F)ccc2Cl)c(=O)n2ccccc21
InChIInChI=1S/C18H11ClF3N3O2/c19-13-6-5-11(18(20,21)22)10-12(13)15-16(26)24-8-2-1-4-14(24)25(17(15)27)9-3-7-23/h1-2,4-6,8,10H,3,9H2/p+1
InChIKeyJOXNUFIOEUROSU-UHFFFAOYSA-O
MW394.76 g/mol
LogP3.55
Rot. Bonds3

About 3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile

3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile (PubChem CID 134278128) has the molecular formula C18H12ClF3N3O2+ and a molecular weight of 394.76 g/mol. Its IUPAC name is 3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
PubChem CID134278128
Molecular FormulaC18H12ClF3N3O2+
Molecular Weight394.76 g/mol
Exact Mass394.06
IUPAC Name3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
SMILESN#CCC[n+]1c(O)c(-c2cc(C(F)(F)F)ccc2Cl)c(=O)n2ccccc21
InChIInChI=1S/C18H11ClF3N3O2/c19-13-6-5-11(18(20,21)22)10-12(13)15-16(26)24-8-2-1-4-14(24)25(17(15)27)9-3-7-23/h1-2,4-6,8,10H,3,9H2/p+1
InChIKeyJOXNUFIOEUROSU-UHFFFAOYSA-O
XLogP3.55
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 53.55
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-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278238
3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
CID 162514952
1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 139367258
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2-cyanophenyl)propanediamide
CID 108956408
2-(2-chloro-5-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172915525
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-2-(2-hydroxyphenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 175055187
4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal
CID 170482954
3-[3-(6-fluoro-3-pyridinyl)phenyl]-1-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 59623683
1-chloro-2-(3-chlorophenyl)-4-(trifluoromethyl)benzene
CID 91233147
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 1187359
5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 51368412

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile (CID 134278128) is 3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile is N#CCC[n+]1c(O)c(-c2cc(C(F)(F)F)ccc2Cl)c(=O)n2ccccc21.
What is the InChIKey of 3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The InChIKey is JOXNUFIOEUROSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H11ClF3N3O2/c19-13-6-5-11(18(20,21)22)10-12(13)15-16(26)24-8-2-1-4-14(24)25(17(15)27)9-3-7-23/h1-2,4-6,8,10H,3,9H2/p+1.
What are the key properties of 3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile has a molecular weight of 394.76 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 134278128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).