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

• ChemBase ID: 232556
• Molecular Formular: C10H14ClN3O3
• Molecular Mass: 259.68946
• Monoisotopic Mass: 259.072369
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)CCl)N)CCC
• Canonical SMILES: CCCn1c(N)c(C(=O)CCl)c(=O)n(c1=O)C
• InChI: InChI=1S/C10H14ClN3O3/c1-3-4-14-8(12)7(6(15)5-11)9(16)13(2)10(14)17/h3-5,12H2,1-2H3
• InChIKey: UQSCVEWRXNJTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04624252
• PubChem SID: 164288466
• PubChem CID: 2400463

CALCULATED PROPERTIES

• Acid pKa: 15.343569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42432782
• LogD (pH = 7.4): 0.42440358
• Log P: 0.42440456
• Molar Refractivity: 72.3499 cm^3
• Polarizability: 23.799194 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.246

Product Information

• Purity: 95%