CAS 23947-13-9|Methyl 1-(4,6-dimethyl-2-pyrimidinyl)-1H-1,2,3-triazole-4-carboxylate|methyl 1-(4,6-dimethylpyrimidin-2-yl)-1,2,3-triazole-4-carboxylate|methyl 1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3...

General Information

Structure

Molecular Formula

C₁₀H₁₁N₅O₂

Molecular Mass

233.22664

Exact Mass

233.09127462

Charge

InChI

InChI=1S/C10H11N5O2/c1-6-4-7(2)12-10(11-6)15-5-8(13-14-15)9(16)17-3/h4-5H,1-3H3

InChIKey

YPZMDXXWLAHBPI-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1nnn(c1)c1nc(C)cc(n1)C

Isomeric Smiles

n1(nnc(c1)C(=O)OC)c1nc(cc(n1)C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.88553053

LogD (pH = 7.4)

0.8855318

Log P

0.8855318

Molar Refractivity

60.2233

Polarizability

22.138248

Polar Surface Area

82.79

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Methyl 1-(4,6-dimethyl-2-pyrimidinyl)-1H-1,2,3-triazole-4-carboxylate1-(4,6-Dimethylpyrimidin-2-yl)-4-(methoxycarbonyl)-1H-1,2,3-triazoleMethyl 1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3-triazole-4-carboxylate4,6-Dimethyl-2-[(4-methoxycarbonyl)-1H-1,2,3-triazol-1-yl]pyrimidine

IUPAC Traditional name

methyl 1-(4,6-dimethylpyrimidin-2-yl)-1,2,3-triazole-4-carboxylate

IUPAC name

methyl 1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3-triazole-4-carboxylate

Names and Identifiers

Registration numbers

CAS Number

23947-13-9

MDL Number

MFCD00838109

PubChem CID

2763714