5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 271541
• Molecular Formular: C8H10N4
• Molecular Mass: 162.1918
• Monoisotopic Mass: 162.09054634
• SMILES: c12c(c(c([nH]1)C)C)c(ncn2)N
• Canonical SMILES: Cc1[nH]c2c(c1C)c(N)ncn2
• InChI: InChI=1S/C8H10N4/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,1-2H3,(H3,9,10,11,12)
• InChIKey: PXHWVPTTWWSNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD00849225
• PubChem SID: 164327451
• PubChem CID: 13041142

CALCULATED PROPERTIES

• Acid pKa: 14.906676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4736557
• LogD (pH = 7.4): 0.8164783
• Log P: 0.9944738
• Molar Refractivity: 48.9662 cm^3
• Polarizability: 17.742764 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.343

Product Information

• Purity: 95%