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

• ChemBase ID: 122719
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CCOC
• Canonical SMILES: COCCn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C7H11N3O3/c1-13-3-2-10-5(8)4-6(11)9-7(10)12/h4H,2-3,8H2,1H3,(H,9,11,12)
• InChIKey: YZEWEIJSLLACIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(2-methoxyethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-(2-methoxyethyl)-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-(2-methoxyethyl)pyrimidine-2,4(1H,3H)-dione; 6-Amino-1-(2-methoxy-ethyl)-1H-pyrimidine-2,4-dione

Database IDs

• CAS Number: 56075-76-4
• MDL Number: MFCD03954446
• PubChem SID: 162217072
• PubChem CID: 1644232

CALCULATED PROPERTIES

• Acid pKa: 9.665025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1815342
• LogD (pH = 7.4): -1.1821374
• Log P: -1.1797898
• Molar Refractivity: 54.8455 cm^3
• Polarizability: 17.036118 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): -1.149

Product Information

• Purity: 95%