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

C22H23N2O3+ — CID 10504274

IUPACmethyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate
SMILESCCc1[nH]c(=O)c(-c2ccccc2)c(CC)[n+]1-c1ccccc1C(=O)OC
InChIInChI=1S/C22H22N2O3/c1-4-17-20(15-11-7-6-8-12-15)21(25)23-19(5-2)24(17)18-14-10-9-13-16(18)22(26)27-3/h6-14H,4-5H2,1-3H3/p+1
InChIKeyJDDYHNGGZRKMMJ-UHFFFAOYSA-O
MW363.44 g/mol
LogP3.23
Rot. Bonds5

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

methyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate (PubChem CID 10504274) has the molecular formula C22H23N2O3+ and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate
PubChem CID10504274
Molecular FormulaC22H23N2O3+
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Namemethyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate
SMILESCCc1[nH]c(=O)c(-c2ccccc2)c(CC)[n+]1-c1ccccc1C(=O)OC
InChIInChI=1S/C22H22N2O3/c1-4-17-20(15-11-7-6-8-12-15)21(25)23-19(5-2)24(17)18-14-10-9-13-16(18)22(26)27-3/h6-14H,4-5H2,1-3H3/p+1
InChIKeyJDDYHNGGZRKMMJ-UHFFFAOYSA-O
XLogP3.23
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate
CID 10574863
methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate
CID 849582
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate
CID 172753791
methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate
CID 10714116
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 15149452
CID 143927120
CID 143927120
methyl 8-ethyl-6-oxo-5H-phenanthridine-4-carboxylate
CID 178050328
methyl 4-oxo-2-phenylthiochromene-8-carboxylate
CID 13297283
methyl 4-ethyl-5-phenylthiophene-3-carboxylate
CID 114748225
methyl 4-oxo-5-phenyl-1H-pyridine-3-carboxylate
CID 10443789

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate?
The IUPAC name of methyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate (CID 10504274) is methyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate.
What is the SMILES notation for methyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate?
The canonical SMILES for methyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate is CCc1[nH]c(=O)c(-c2ccccc2)c(CC)[n+]1-c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate?
The InChIKey is JDDYHNGGZRKMMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N2O3/c1-4-17-20(15-11-7-6-8-12-15)21(25)23-19(5-2)24(17)18-14-10-9-13-16(18)22(26)27-3/h6-14H,4-5H2,1-3H3/p+1.
What are the key properties of methyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate?
methyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate has a molecular weight of 363.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-diethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate is sourced from PubChem (CID 10504274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).