N-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-2,3-dihydro-1H-indole-1-carboximidamide

• ChemBase ID: 60900
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)N1c2c(CC1)cccc2
• Canonical SMILES: N=C(N1CCc2c1cccc2)Nc1nc(=O)cc([nH]1)C
• InChI: InChI=1S/C14H15N5O/c1-9-8-12(20)17-14(16-9)18-13(15)19-7-6-10-4-2-3-5-11(10)19/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18,20)
• InChIKey: LNQABCFSPHLJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-2,3-dihydro-1H-indole-1-carboximidamide
• IUPAC Traditional name: N-(4-methyl-6-oxo-3H-pyrimidin-2-yl)-2,3-dihydroindole-1-carboximidamide
• Synonyms: N-(6-Methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-indoline-1-carboximidamide

Database IDs

• MDL Number: MFCD19103558
• PubChem SID: 162026641
• PubChem CID: 15992208

CALCULATED PROPERTIES

• Acid pKa: 6.6980824
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1209284
• LogD (pH = 7.4): -0.19192757
• Log P: 0.8766422
• Molar Refractivity: 88.3596 cm^3
• Polarizability: 28.225916 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false