5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate

C17H14N2O2 — CID 13433692

IUPAC5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate
SMILESCc1c([O-])[n+](-c2ccccc2)cn(-c2ccccc2)c1=O
InChIInChI=1S/C17H14N2O2/c1-13-16(20)18(14-8-4-2-5-9-14)12-19(17(13)21)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyWGYILNAOWYIERY-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.50
Rot. Bonds2

About 5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate

5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate (PubChem CID 13433692) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate.

Molecular Properties

Compound Name5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate
PubChem CID13433692
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate
SMILESCc1c([O-])[n+](-c2ccccc2)cn(-c2ccccc2)c1=O
InChIInChI=1S/C17H14N2O2/c1-13-16(20)18(14-8-4-2-5-9-14)12-19(17(13)21)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyWGYILNAOWYIERY-UHFFFAOYSA-N
XLogP1.50
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-7-methyl-4-oxo-N-phenyl-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 16010519
2-Methyl-1,6-diphenylhydropyrimidin-4-one
CID 2303894
3-Phenyl-3h-pyrimidin-4-one
CID 13741210
N-ethyl-2-(4-(4-fluorophenyl)-6-oxopyrimidin-1(6H)-yl)-N-phenylacetamide
CID 25884758
1,6-Diphenylhydropyrimidin-4-one
CID 719925
7-methyl-2-[(N-methylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8689031
N-benzyl-2-(6-oxo-4-phenylpyrimidin-1(6H)-yl)-N-phenylacetamide
CID 25883859
N-ethyl-2-(6-oxo-4-propylpyrimidin-1(6H)-yl)-N-phenylacetamide
CID 44069731
N,N-diethyl-2-[(4-hydroxy-5-methyl-6-oxo-1-phenyl-1,6-dihydro-2-pyrimidinyl)thio]acetamide
CID 135893777
Cambridge id 5345074
CID 136227127
3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate
CID 13433695
3-Methyl-2-oxo-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-4-olate
CID 13529459

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate?
The IUPAC name of 5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate (CID 13433692) is 5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate.
What is the SMILES notation for 5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate?
The canonical SMILES for 5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate is Cc1c([O-])[n+](-c2ccccc2)cn(-c2ccccc2)c1=O.
What is the InChIKey of 5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate?
The InChIKey is WGYILNAOWYIERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-13-16(20)18(14-8-4-2-5-9-14)12-19(17(13)21)15-10-6-3-7-11-15/h2-12H,1H3.
What are the key properties of 5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate?
5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate has a molecular weight of 278.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate is sourced from PubChem (CID 13433692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).