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

• ChemBase ID: 264184
• Molecular Formular: C9H13Cl2N3O4
• Molecular Mass: 298.12322
• Monoisotopic Mass: 297.02831127
• SMILES: c1(n(c(=O)[nH]c(=O)c1C(=O)CCl)CCOC)N.Cl
• Canonical SMILES: COCCn1c(=O)[nH]c(=O)c(c1N)C(=O)CCl.Cl
• InChI: InChI=1S/C9H12ClN3O4.ClH/c1-17-3-2-13-7(11)6(5(14)4-10)8(15)12-9(13)16;/h2-4,11H2,1H3,(H,12,15,16);1H
• InChIKey: IRNWXLLGIZWGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196274
• PubChem SID: 164320094
• PubChem CID: 45792512

CALCULATED PROPERTIES

• Acid pKa: 8.865609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7258379
• LogD (pH = 7.4): -0.74002546
• Log P: -0.72557735
• Molar Refractivity: 69.2241 cm^3
• Polarizability: 22.753422 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.042

Product Information

• Purity: 95%