6-amino-1-(3-methylbutyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 122943
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CCC(C)C
• Canonical SMILES: CC(CCn1c(N)cc(=O)[nH]c1=O)C
• InChI: InChI=1S/C9H15N3O2/c1-6(2)3-4-12-7(10)5-8(13)11-9(12)14/h5-6H,3-4,10H2,1-2H3,(H,11,13,14)
• InChIKey: MKHNJPYYMRXTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(3-methylbutyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-(3-methylbutyl)-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-isopentylpyrimidine-2,4(1H,3H)-dione

Database IDs

• PubChem SID: 162217296
• PubChem CID: 16641406

CALCULATED PROPERTIES

• Acid pKa: 9.968862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4762801
• LogD (pH = 7.4): 0.47692394
• Log P: 0.47810385
• Molar Refractivity: 62.2242 cm^3
• Polarizability: 19.9345 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true