CAS 932-53-6|6-Methyl-1,2,4-triazine-3,5(2H,4H)-dione|6-methyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione|6-azathymine|6-Aza-2,4-dihydorxy-5-methyl-pyrimidine|6-Methyl-1,2,4-triazine-3,5(2H,4H)-dio...

General Information

Structure

Molecular Formula

C₄H₅N₃O₂

Molecular Mass

127.1014

Exact Mass

127.03817642

Charge

InChI

InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)

InChIKey

XZWMZFQOHTWGQE-UHFFFAOYSA-N

Canonic Smiles

Cc1n[nH]c(=O)[nH]c1=O

Isomeric Smiles

[nH]1c(=O)c(n[nH]c1=O)C

Calculated Properties

JChem

LogD (pH = 7.4)

-2.28

LogD (pH = 5.5)

-1.02

Log P

-0.86

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

5.85

Polar Surface Area

70.56

Polarizability

10.81

Molar Refractivity

28.51

LOG S

-0.65

Data Source

Names and Identifiers

Synonyms

6-Methyl-1,2,4-triazine-3,5(2H,4H)-dione6-AZATHYMINE6-Methyl-1,2,4-triazine-3,5(2H,4H)-dione6-Aza-2,4-dihydorxy-5-methyl-pyrimidine6-Azathymine6-氮杂胸腺嘧啶6-Aza-2,4-dihydroxy-5-methyl-pyrimidine5-Methyl-6-azauracil6-Methyl-1,2,4-triazine-3,5-dione6-azathymineAzathymine6-Methyl-as-triazine-3,5-(2H,4H)-dione

IUPAC name

6-methyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

IUPAC Traditional name

6-azathymine

Names and Identifiers

Registration numbers

EC Number

213-253-9

MDL Number

MFCD00006457

CAS Number

932-53-6