CAS 5395-36-8|CAS 123237-03-6,5395-36-8|ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate|Ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate|ethyl 4-meth...

General Information

Structure

Molecular Formula

C₁₄H₁₆N₂O₃

Molecular Mass

260.28844

Exact Mass

260.11609238

Charge

InChI

InChI=1S/C14H16N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,18)

InChIKey

URMNHHAUVFEMIG-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1

Isomeric Smiles

C1(=C(NC(=O)NC1c1ccccc1)C)C(=O)OCC

Calculated Properties

JChem

Acid pKa

12.652246

H Acceptors

H Donor

LogD (pH = 5.5)

1.2403023

LogD (pH = 7.4)

1.2403002

Log P

1.2403023

Molar Refractivity

71.4339

Polarizability

27.209414

Polar Surface Area

67.43

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

Ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate3,4-Dihydro-5-(ethoxycarbonyl)-6-methyl-4-phenyl-3,4-1H-pyrimidin-2-oneNSC 148576-Methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic Acid, Ethyl Ester5-(Ethoxycarbonyl)-4-phenyl-6-methyl-3,4-dihydropyrimidin-2(1H)-oneNSC 5975NSC 243385-Ethoxycarbonyl-6-methyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-oneNSC 2780Ethyl 2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyrimidine-5-carboxylate

IUPAC Traditional name

ethyl 4-methyl-2-oxo-6-phenyl-3,6-dihydro-1H-pyrimidine-5-carboxylate

Names and Identifiers

Registration numbers

CAS Number

5395-36-8123237-03-6,5395-36-8

MDL Number

MFCD00124778

PubChem SID

161003126

PubChem CID

220272