5,6-diamino-1,3-diethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride

• ChemBase ID: 112913
• Molecular Formular: C8H15ClN4O2
• Molecular Mass: 234.6833
• Monoisotopic Mass: 234.08835342
• SMILES: n1(c(=O)n(c(=O)c(c1N)N)CC)CC.Cl
• Canonical SMILES: CCn1c(N)c(N)c(=O)n(c1=O)CC.Cl
• InChI: InChI=1S/C8H14N4O2.ClH/c1-3-11-6(10)5(9)7(13)12(4-2)8(11)14;/h3-4,9-10H2,1-2H3;1H
• InChIKey: UQWLJOFXKBZWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1,3-diethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride
• IUPAC Traditional name: 5,6-diamino-1,3-diethylpyrimidine-2,4-dione hydrochloride
• Synonyms: 5,6-diamino-1,3-diethyl-2,4(1H,3H)-pyrimidinedione hydrochloride

Database IDs

• CAS Number: 52998-22-8
• MDL Number: MFCD00091838
• PubChem SID: 162097732
• PubChem CID: 71299790

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0799171
• LogD (pH = 7.4): -1.0795325
• Log P: -1.0795276
• Molar Refractivity: 61.8208 cm^3
• Polarizability: 19.26714 Å^3
• Polar Surface Area: 92.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 °C

Product Information

• Purity: >95%