6-amino-5-(2-chloropropanoyl)-3-methyl-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 233023
• Molecular Formular: C11H16ClN3O3
• Molecular Mass: 273.71604
• Monoisotopic Mass: 273.08801907
• SMILES: c1(c(n(c(=O)n(c1=O)C)CCC)N)C(=O)C(Cl)C
• Canonical SMILES: CCCn1c(N)c(C(=O)C(Cl)C)c(=O)n(c1=O)C
• InChI: InChI=1S/C11H16ClN3O3/c1-4-5-15-9(13)7(8(16)6(2)12)10(17)14(3)11(15)18/h6H,4-5,13H2,1-3H3
• InChIKey: AXLIAEFKTSQYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(2-chloropropanoyl)-3-methyl-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(2-chloropropanoyl)-3-methyl-1-propylpyrimidine-2,4-dione
• Synonyms: 6-amino-5-(2-chloropropanoyl)-3-methyl-1-propylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD06660489
• PubChem SID: 164288933
• PubChem CID: 3850188

CALCULATED PROPERTIES

• Acid pKa: 15.764562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9930935
• LogD (pH = 7.4): 0.9931679
• Log P: 0.9931688
• Molar Refractivity: 76.8438 cm^3
• Polarizability: 25.61793 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.775

Product Information

• Purity: 95%