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

• ChemBase ID: 307130
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: [nH]1c(nc(cc1=O)C)NCCN
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCN
• InChI: InChI=1S/C7H12N4O/c1-5-4-6(12)11-7(10-5)9-3-2-8/h4H,2-3,8H2,1H3,(H2,9,10,11,12)
• InChIKey: PZDMORWTEHGVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502537

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6461887
• LogD (pH = 7.4): -1.8547404
• Log P: -1.3659009
• Molar Refractivity: 46.692 cm^3
• Polarizability: 17.274721 Å^3
• Polar Surface Area: 79.51 Å^2