3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile

C18H13F3N3O3+ — CID 134278100

IUPAC3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
SMILESN#CCC[n+]1c(O)c(-c2ccc(OC(F)(F)F)cc2)c(=O)n2ccccc21
InChIInChI=1S/C18H12F3N3O3/c19-18(20,21)27-13-7-5-12(6-8-13)15-16(25)23-10-2-1-4-14(23)24(17(15)26)11-3-9-22/h1-2,4-8,10H,3,11H2/p+1
InChIKeyPUUHBIQOUCAPPQ-UHFFFAOYSA-O
MW376.31 g/mol
LogP2.77
Rot. Bonds4

About 3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile

3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile (PubChem CID 134278100) has the molecular formula C18H13F3N3O3+ and a molecular weight of 376.31 g/mol. Its IUPAC name is 3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
PubChem CID134278100
Molecular FormulaC18H13F3N3O3+
Molecular Weight376.31 g/mol
Exact Mass376.09
IUPAC Name3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
SMILESN#CCC[n+]1c(O)c(-c2ccc(OC(F)(F)F)cc2)c(=O)n2ccccc21
InChIInChI=1S/C18H12F3N3O3/c19-18(20,21)27-13-7-5-12(6-8-13)15-16(25)23-10-2-1-4-14(23)24(17(15)26)11-3-9-22/h1-2,4-8,10H,3,11H2/p+1
InChIKeyPUUHBIQOUCAPPQ-UHFFFAOYSA-O
XLogP2.77
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 52.77
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 3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile (CID 134278100) is 3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile is N#CCC[n+]1c(O)c(-c2ccc(OC(F)(F)F)cc2)c(=O)n2ccccc21.
What is the InChIKey of 3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The InChIKey is PUUHBIQOUCAPPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12F3N3O3/c19-18(20,21)27-13-7-5-12(6-8-13)15-16(25)23-10-2-1-4-14(23)24(17(15)26)11-3-9-22/h1-2,4-8,10H,3,11H2/p+1.
What are the key properties of 3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile has a molecular weight of 376.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 134278100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).