(1S,9R)-N-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide

• ChemBase ID: 217723
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n12c([C@@H]3CN(C(=N)Nc4nc(cc(n4)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1nc(nc(c1)C)NC(=N)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H22N6O/c1-11-6-12(2)21-18(20-11)22-17(19)23-8-13-7-14(10-23)15-4-3-5-16(25)24(15)9-13/h3-6,13-14H,7-10H2,1-2H3,(H2,19,20,21,22)
• InChIKey: WHMYZWIFHZKVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-N-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboximidamide
• IUPAC Traditional name: (1S,9R)-N-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboximidamide

Database IDs

• PubChem SID: 164273633
• PubChem CID: 16407720

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.88295
• LogD (pH = 7.4): -0.6361051
• Log P: 0.41786516
• Molar Refractivity: 110.2893 cm^3
• Polarizability: 35.719013 Å^3
• Polar Surface Area: 85.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds