methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate

C20H19N2O3+ — CID 10574863

IUPACmethyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate
SMILESCOC(=O)c1ccccc1-[n+]1c(C)[nH]c(=O)c(-c2ccccc2)c1C
InChIInChI=1S/C20H18N2O3/c1-13-18(15-9-5-4-6-10-15)19(23)21-14(2)22(13)17-12-8-7-11-16(17)20(24)25-3/h4-12H,1-3H3/p+1
InChIKeyAKUPYOLERXJZTK-UHFFFAOYSA-O
MW335.38 g/mol
LogP2.72
Rot. Bonds3

About methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate

methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate (PubChem CID 10574863) has the molecular formula C20H19N2O3+ and a molecular weight of 335.38 g/mol. Its IUPAC name is methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate
PubChem CID10574863
Molecular FormulaC20H19N2O3+
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Namemethyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate
SMILESCOC(=O)c1ccccc1-[n+]1c(C)[nH]c(=O)c(-c2ccccc2)c1C
InChIInChI=1S/C20H18N2O3/c1-13-18(15-9-5-4-6-10-15)19(23)21-14(2)22(13)17-12-8-7-11-16(17)20(24)25-3/h4-12H,1-3H3/p+1
InChIKeyAKUPYOLERXJZTK-UHFFFAOYSA-O
XLogP2.72
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate with MolForge

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Related Compounds

3-(2-hydroxyphenyl)-2,4-dimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate
CID 10668263
methyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate
CID 10504274
methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate
CID 849582
2,3,4-trimethyl-5-phenyl-1H-pyrimidin-3-ium-6-one perchlorate
CID 10567304
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate
CID 23030382
methyl 5-methyl-4-phenylpyridine-3-carboxylate
CID 10878891
methyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 15149452
CID 143927120
CID 143927120
methyl 4-oxo-5-phenyl-1H-pyridine-3-carboxylate
CID 10443789
methyl 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
CID 135760934

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate?
The IUPAC name of methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate (CID 10574863) is methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate.
What is the SMILES notation for methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate?
The canonical SMILES for methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate is COC(=O)c1ccccc1-[n+]1c(C)[nH]c(=O)c(-c2ccccc2)c1C.
What is the InChIKey of methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate?
The InChIKey is AKUPYOLERXJZTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N2O3/c1-13-18(15-9-5-4-6-10-15)19(23)21-14(2)22(13)17-12-8-7-11-16(17)20(24)25-3/h4-12H,1-3H3/p+1.
What are the key properties of methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate?
methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate has a molecular weight of 335.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate is sourced from PubChem (CID 10574863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).