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

• ChemBase ID: 309000
• Molecular Formular: C9H15N5O
• Molecular Mass: 209.2483
• Monoisotopic Mass: 209.12766013
• SMILES: n1c(cc(=O)[nH]c1N)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C9H15N5O/c10-6-1-3-14(4-2-6)7-5-8(15)13-9(11)12-7/h5-6H,1-4,10H2,(H3,11,12,13,15)
• InChIKey: VPCLCSUKHHOXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-aminopiperidin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-(4-aminopiperidin-1-yl)-3H-pyrimidin-4-one
• Synonyms: 2-amino-6-(4-amino-1-piperidinyl)-4(3H)-pyrimidinone

Database IDs

• CAS Number: 1158247-58-5
• MDL Number: MFCD14702866

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.4418273
• LogD (pH = 7.4): -3.5799205
• Log P: -2.099952
• Molar Refractivity: 66.5356 cm^3
• Polarizability: 21.376293 Å^3
• Polar Surface Area: 96.74 Å^2