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

• ChemBase ID: 249530
• Molecular Formular: C8H10ClN3O3
• Molecular Mass: 231.6363
• Monoisotopic Mass: 231.04106888
• SMILES: c1(n(c(=O)[nH]c(=O)c1C(=O)CCl)CC)N
• Canonical SMILES: ClCC(=O)c1c(=O)[nH]c(=O)n(c1N)CC
• InChI: InChI=1S/C8H10ClN3O3/c1-2-12-6(10)5(4(13)3-9)7(14)11-8(12)15/h2-3,10H2,1H3,(H,11,14,15)
• InChIKey: XVUGGWIEWONRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67130-67-0
• MDL Number: MFCD06655881
• PubChem SID: 164305440
• PubChem CID: 4962458

CALCULATED PROPERTIES

• Acid pKa: 9.169947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32196558
• LogD (pH = 7.4): -0.32902515
• Log P: -0.3217939
• Molar Refractivity: 62.9292 cm^3
• Polarizability: 20.175215 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.169

Product Information

• Purity: 95%