6-amino-5-[(3-methoxypropyl)amino]-1-(2-methylpropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 240507
• Molecular Formular: C12H22N4O3
• Molecular Mass: 270.32808
• Monoisotopic Mass: 270.16919058
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCCOC)N)CC(C)C
• Canonical SMILES: COCCCNc1c(=O)[nH]c(=O)n(c1N)CC(C)C
• InChI: InChI=1S/C12H22N4O3/c1-8(2)7-16-10(13)9(11(17)15-12(16)18)14-5-4-6-19-3/h8,14H,4-7,13H2,1-3H3,(H,15,17,18)
• InChIKey: QLAZQBCVZWKUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-[(3-methoxypropyl)amino]-1-(2-methylpropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-[(3-methoxypropyl)amino]-1-(2-methylpropyl)-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-isobutyl-5-[(3-methoxypropyl)amino]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD06361945
• PubChem SID: 164296417
• PubChem CID: 4868403

CALCULATED PROPERTIES

• Acid pKa: 9.731697
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.32824937
• LogD (pH = 7.4): -0.32896358
• Log P: -0.32695174
• Molar Refractivity: 81.8546 cm^3
• Polarizability: 27.312807 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.264

Product Information

• Purity: 95%