methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate|methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate|M...

General Information

Structure

Molecular Formula

C₁₅H₁₅ClN₂O₅

Molecular Mass

338.743

Exact Mass

338.06694927

Charge

InChI

InChI=1S/C15H15ClN2O5/c1-22-11(19)7-10-12(14(20)23-2)13(18-15(21)17-10)8-3-5-9(16)6-4-8/h3-6,13H,7H2,1-2H3,(H2,17,18,21)

InChIKey

SGMUUQPDBFGVJB-UHFFFAOYSA-N

Canonic Smiles

COC(=O)C1=C(NC(=O)NC1c1ccc(cc1)Cl)CC(=O)OC

Isomeric Smiles

C1(=C(NC(=O)NC1c1ccc(cc1)Cl)CC(=O)OC)C(=O)OC

Calculated Properties

JChem

Acid pKa

12.208926

H Acceptors

H Donor

LogD (pH = 5.5)

0.99162114

LogD (pH = 7.4)

0.99161524

Log P

0.9916212

Molar Refractivity

82.2946

Polarizability

31.814095

Polar Surface Area

93.73

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC Traditional name

methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

Synonyms

Methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl) -2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylateMethyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylatemethyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD09817438

PubChem SID

162048312

PubChem CID

24213839

Registration numbers

Properties

Safety Information

MSDS Link