6-amino-1-[(4-methylcyclohexyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 245219
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CC1CCC(CC1)C
• Canonical SMILES: CC1CCC(CC1)Cn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C12H19N3O2/c1-8-2-4-9(5-3-8)7-15-10(13)6-11(16)14-12(15)17/h6,8-9H,2-5,7,13H2,1H3,(H,14,16,17)
• InChIKey: FDUOARIXUBQYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-[(4-methylcyclohexyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-[(4-methylcyclohexyl)methyl]-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-[(4-methylcyclohexyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD19123544
• PubChem SID: 164301129
• PubChem CID: 55174861

CALCULATED PROPERTIES

• Acid pKa: 9.968413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2666756
• LogD (pH = 7.4): 1.2673072
• Log P: 1.268488
• Molar Refractivity: 74.0956 cm^3
• Polarizability: 24.713964 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.842

Product Information

• Purity: 95%