5-(aminomethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 306633
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN
• Canonical SMILES: NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H7N3O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,1,6H2,(H2,7,8,9,10)
• InChIKey: YJHUFZQMNTWHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(aminomethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(aminomethyl)-2,4(1H,3H)-pyrimidinedione

Database IDs

• CAS Number: 89179-86-2
• MDL Number: MFCD01332863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.729017
• LogD (pH = 7.4): -3.3624046
• Log P: -2.1972885
• Molar Refractivity: 33.7586 cm^3
• Polarizability: 13.004926 Å^3
• Polar Surface Area: 84.22 Å^2