6-methyl-5-propylpyrimidin-4-ol

• ChemBase ID: 130609
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: CCCc1c(ncnc1O)C
• Canonical SMILES: CCCc1c(C)ncnc1O
• InChI: InChI=1S/C8H12N2O/c1-3-4-7-6(2)9-5-10-8(7)11/h5H,3-4H2,1-2H3,(H,9,10,11)
• InChIKey: UAJIFHDSCLQUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-propylpyrimidin-4-ol
• IUPAC Traditional name: 6-methyl-5-propylpyrimidin-4-ol
• Synonyms: 6-Methyl-5-propyl-4(3H)-pyrimidinone; 6-甲基-5-丙基-4-嘧啶醇; 6-甲基-5-丙基-4-羟基嘧啶; 6-甲基-5-丙基-4(3H)-嘧啶酮

Database IDs

• CAS Number: 103980-68-3
• MDL Number: MFCD01689111
• PubChem SID: 162224887; 24883804
• PubChem CID: 3025555

CALCULATED PROPERTIES

• Acid pKa: 12.91475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8745458
• LogD (pH = 7.4): 1.8745551
• Log P: 1.8745565
• Molar Refractivity: 43.8514 cm^3
• Polarizability: 16.359432 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true