6-amino-2-(cyclohexylamino)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 61002
• Molecular Formular: C10H16N4O
• Molecular Mass: 208.26024
• Monoisotopic Mass: 208.13241115
• SMILES: c1(nc(cc(=O)[nH]1)N)NC1CCCCC1
• Canonical SMILES: Nc1nc(NC2CCCCC2)[nH]c(=O)c1
• InChI: InChI=1S/C10H16N4O/c11-8-6-9(15)14-10(13-8)12-7-4-2-1-3-5-7/h6-7H,1-5H2,(H4,11,12,13,14,15)
• InChIKey: WSIYTMGYWKWRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(cyclohexylamino)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-(cyclohexylamino)-3H-pyrimidin-4-one
• Synonyms: 6-Amino-2-(cyclohexylamino)pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD19103584
• PubChem SID: 162026743
• PubChem CID: 50878139

CALCULATED PROPERTIES

• Acid pKa: 11.308207
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.40503854
• LogD (pH = 7.4): 0.78238493
• Log P: 0.79021776
• Molar Refractivity: 66.8733 cm^3
• Polarizability: 21.67968 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false