CAS 952183-65-2|Methyl 4-[4-(tert-butyl)phenyl]-6-(2-methoxy-2-oxo ethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarbox|methyl 4-(4-tert-butylphenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydrop...

General Information

Structure

Molecular Formula

C₁₉H₂₄N₂O₅

Molecular Mass

360.40426

Exact Mass

360.16852188

Charge

InChI

InChI=1S/C19H24N2O5/c1-19(2,3)12-8-6-11(7-9-12)16-15(17(23)26-5)13(10-14(22)25-4)20-18(24)21-16/h6-9,16H,10H2,1-5H3,(H2,20,21,24)

InChIKey

CBISSMHETDWTGP-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

12.540054

H Acceptors

H Donor

LogD (pH = 5.5)

1.9326328

LogD (pH = 7.4)

1.9326301

Log P

1.9326328

Molar Refractivity

96.1557

Polarizability

37.13013

Polar Surface Area

93.73

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Methyl 4-[4-(tert-butyl)phenyl]-6-(2-methoxy-2-oxo ethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxMethyl 4-[4-(tert-butyl)phenyl]-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylatemethyl 4-[4-(tert-butyl)phenyl]-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD09817439

CAS Number

952183-65-2

PubChem SID

162048313