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

• ChemBase ID: 245948
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CC1CCCCC1
• Canonical SMILES: Nc1cc(=O)[nH]c(=O)n1CC1CCCCC1
• InChI: InChI=1S/C11H17N3O2/c12-9-6-10(15)13-11(16)14(9)7-8-4-2-1-3-5-8/h6,8H,1-5,7,12H2,(H,13,15,16)
• InChIKey: VAQQYUKMYBFRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12166806
• PubChem SID: 164301858
• PubChem CID: 20217044

CALCULATED PROPERTIES

• Acid pKa: 9.968413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.97965646
• LogD (pH = 7.4): 0.980288
• Log P: 0.981469
• Molar Refractivity: 69.547 cm^3
• Polarizability: 22.881332 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.323

Product Information

• Purity: 95%