5,6-diamino-1-(2-phenylethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 124997
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: n1(c(c(c(=O)[nH]c1=O)N)N)CCc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)n(c(c1N)N)CCc1ccccc1
• InChI: InChI=1S/C12H14N4O2/c13-9-10(14)16(12(18)15-11(9)17)7-6-8-4-2-1-3-5-8/h1-5H,6-7,13-14H2,(H,15,17,18)
• InChIKey: KGFDDWNHGPNKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1-(2-phenylethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5,6-diamino-1-(2-phenylethyl)-3H-pyrimidine-2,4-dione
• Synonyms: 5,6-diamino-1-phenethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• PubChem SID: 162219350
• PubChem CID: 21958744

CALCULATED PROPERTIES

• Acid pKa: 9.439281
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.0041340515
• LogD (pH = 7.4): -0.0075943903
• Log P: -0.0036852146
• Molar Refractivity: 76.7945 cm^3
• Polarizability: 25.122942 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true