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

• ChemBase ID: 232766
• Molecular Formular: C9H12ClN3O3
• Molecular Mass: 245.66288
• Monoisotopic Mass: 245.05671894
• SMILES: c1(n(c(=O)[nH]c(=O)c1C(=O)CCl)CCC)N
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c(c1N)C(=O)CCl
• InChI: InChI=1S/C9H12ClN3O3/c1-2-3-13-7(11)6(5(14)4-10)8(15)12-9(13)16/h2-4,11H2,1H3,(H,12,15,16)
• InChIKey: BFDKKPFDHUYHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263146
• PubChem SID: 164288676
• PubChem CID: 2113285

CALCULATED PROPERTIES

• Acid pKa: 9.169499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20055719
• LogD (pH = 7.4): 0.19348986
• Log P: 0.20072849
• Molar Refractivity: 67.4532 cm^3
• Polarizability: 21.985014 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.698

Product Information

• Purity: 95%