6-amino-1-butyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 232326
• Molecular Formular: C10H18N4O2
• Molecular Mass: 226.27552
• Monoisotopic Mass: 226.14297584
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCC)N)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)NCC
• InChI: InChI=1S/C10H18N4O2/c1-3-5-6-14-8(11)7(12-4-2)9(15)13-10(14)16/h12H,3-6,11H2,1-2H3,(H,13,15,16)
• InChIKey: PBVLBCUSOSAXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-butyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-butyl-5-(ethylamino)-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-butyl-5-ethylamino-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD04621477
• PubChem SID: 164288236
• PubChem CID: 2393504

CALCULATED PROPERTIES

• Acid pKa: 9.732188
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.09515184
• LogD (pH = 7.4): 0.09445801
• Log P: 0.09646782
• Molar Refractivity: 70.8237 cm^3
• Polarizability: 22.920446 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 286°C
• Hydrophobicity(logP): 0.706

Product Information

• Purity: 95%