ethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C21H22N2O3 — CID 2940339

IUPACethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-3-26-20(24)18-15(2)23(14-16-10-6-4-7-11-16)21(25)22-19(18)17-12-8-5-9-13-17/h4-13,19H,3,14H2,1-2H3,(H,22,25)
InChIKeyOTTYPLCWASEQQI-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.79
Rot. Bonds5

About ethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2940339) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2940339
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-3-26-20(24)18-15(2)23(14-16-10-6-4-7-11-16)21(25)22-19(18)17-12-8-5-9-13-17/h4-13,19H,3,14H2,1-2H3,(H,22,25)
InChIKeyOTTYPLCWASEQQI-UHFFFAOYSA-N
XLogP3.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 2940339) is ethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OTTYPLCWASEQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-26-20(24)18-15(2)23(14-16-10-6-4-7-11-16)21(25)22-19(18)17-12-8-5-9-13-17/h4-13,19H,3,14H2,1-2H3,(H,22,25).
What are the key properties of ethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2940339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).