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

C18H14F2N3O3+ — CID 134278116

IUPAC3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
SMILESN#CCC[n+]1c(O)c(-c2cccc(OC(F)F)c2)c(=O)n2ccccc21
InChIInChI=1S/C18H13F2N3O3/c19-18(20)26-13-6-3-5-12(11-13)15-16(24)22-9-2-1-7-14(22)23(17(15)25)10-4-8-21/h1-3,5-7,9,11,18H,4,10H2/p+1
InChIKeyQVNMIOKIBIPKQG-UHFFFAOYSA-O
MW358.32 g/mol
LogP2.47
Rot. Bonds5

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

3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile (PubChem CID 134278116) has the molecular formula C18H14F2N3O3+ and a molecular weight of 358.32 g/mol. Its IUPAC name is 3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
PubChem CID134278116
Molecular FormulaC18H14F2N3O3+
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC Name3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
SMILESN#CCC[n+]1c(O)c(-c2cccc(OC(F)F)c2)c(=O)n2ccccc21
InChIInChI=1S/C18H13F2N3O3/c19-18(20)26-13-6-3-5-12(11-13)15-16(24)22-9-2-1-7-14(22)23(17(15)25)10-4-8-21/h1-3,5-7,9,11,18H,4,10H2/p+1
InChIKeyQVNMIOKIBIPKQG-UHFFFAOYSA-O
XLogP2.47
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.47
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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Related Compounds

3-[2-hydroxy-4-oxo-3-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278134
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
3-[4-fluoro-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 59623673
3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
CID 154001636
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
2-[3-(difluoromethoxy)phenyl]acetonitrile
CID 2737017
3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile
CID 43157235
N-(1-cyanopropan-2-yl)-3-(difluoromethoxy)benzamide
CID 55032759
3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 81463565
N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42977837
3-(difluoromethoxy)benzonitrile
CID 2736988

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile (CID 134278116) is 3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile is N#CCC[n+]1c(O)c(-c2cccc(OC(F)F)c2)c(=O)n2ccccc21.
What is the InChIKey of 3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The InChIKey is QVNMIOKIBIPKQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13F2N3O3/c19-18(20)26-13-6-3-5-12(11-13)15-16(24)22-9-2-1-7-14(22)23(17(15)25)10-4-8-21/h1-3,5-7,9,11,18H,4,10H2/p+1.
What are the key properties of 3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile has a molecular weight of 358.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 134278116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).