5-(2-aminoethyl)-6-hydroxy-1-methyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 37162
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1(c(c(cnc1=O)CCN)O)C
• Canonical SMILES: NCCc1cnc(=O)n(c1O)C
• InChI: InChI=1S/C7H11N3O2/c1-10-6(11)5(2-3-8)4-9-7(10)12/h4,11H,2-3,8H2,1H3
• InChIKey: ITYGCKQDEPGTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)-6-hydroxy-1-methyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-(2-aminoethyl)-6-hydroxy-1-methylpyrimidin-2-one
• Synonyms: 5-(2-Aminoethyl)-6-hydroxy-1-methylpyrimidin-2(1H)-one; 5-(2-aminoethyl)-6-hydroxy-1-methyl-2(1H)-pyrimidinone

Database IDs

• CAS Number: 1142201-84-0
• MDL Number: MFCD12028110
• PubChem SID: 161000469
• PubChem CID: 25220472

CALCULATED PROPERTIES

• Acid pKa: 7.8167133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8321974
• LogD (pH = 7.4): -3.226506
• Log P: -3.2020464
• Molar Refractivity: 53.7983 cm^3
• Polarizability: 16.780611 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false