6-amino-2-[(2-phenylethyl)amino]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 61001
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: n1c([nH]c(=O)cc1N)NCCc1ccccc1
• Canonical SMILES: Nc1cc(=O)[nH]c(n1)NCCc1ccccc1
• InChI: InChI=1S/C12H14N4O/c13-10-8-11(17)16-12(15-10)14-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,13,14,15,16,17)
• InChIKey: BXNBGTPJZNRMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103583
• PubChem SID: 162026742
• PubChem CID: 50878138

CALCULATED PROPERTIES

• Acid pKa: 11.313935
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.71960646
• LogD (pH = 7.4): 0.998983
• Log P: 1.0040816
• Molar Refractivity: 75.2267 cm^3
• Polarizability: 24.540379 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false