6-amino-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60982
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: c1(nc(cc(=O)[nH]1)N)N1Cc2c(CC1)cccc2
• Canonical SMILES: Nc1cc(=O)[nH]c(n1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C13H14N4O/c14-11-7-12(18)16-13(15-11)17-6-5-9-3-1-2-4-10(9)8-17/h1-4,7H,5-6,8H2,(H3,14,15,16,18)
• InChIKey: VANVQXDSEVPNTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3H-pyrimidin-4-one
• Synonyms: 6-Amino-2-(3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06754858
• PubChem SID: 162026723
• PubChem CID: 3162772

CALCULATED PROPERTIES

• Acid pKa: 11.262744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76241004
• LogD (pH = 7.4): 1.0128713
• Log P: 1.0172849
• Molar Refractivity: 79.076 cm^3
• Polarizability: 25.650309 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false