N-[(2Z)-6-methyl-4-oxo-1,2,3,4-tetrahydropyrimidin-2-ylidene]-1,2,3,4-tetrahydroquinoline-1-carboximidamide

• ChemBase ID: 60901
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c\1(=N/C(=N)N2c3c(CCC2)cccc3)/[nH]c(=O)cc([nH]1)C
• Canonical SMILES: N=C(N1CCCc2c1cccc2)/N=c\1/[nH]c(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H17N5O/c1-10-9-13(21)18-15(17-10)19-14(16)20-8-4-6-11-5-2-3-7-12(11)20/h2-3,5,7,9H,4,6,8H2,1H3,(H3,16,17,18,19,21)
• InChIKey: ROBNWQBUCKEUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2Z)-6-methyl-4-oxo-1,2,3,4-tetrahydropyrimidin-2-ylidene]-1,2,3,4-tetrahydroquinoline-1-carboximidamide
• IUPAC Traditional name: N-[(2Z)-4-methyl-6-oxo-1,3-dihydropyrimidin-2-ylidene]-3,4-dihydro-2H-quinoline-1-carboximidamide
• Synonyms: N-[(2Z)-6-Methyl-4-oxo-3,4-dihydropyrimidin-2(1H)-ylidene]-3,4-dihydroquinoline-1(2H)-carboximidamid

Database IDs

• MDL Number: MFCD19103559
• PubChem SID: 162026642
• PubChem CID: 56760843

CALCULATED PROPERTIES

• Acid pKa: 11.521961
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.764936
• LogD (pH = 7.4): -0.665801
• Log P: 1.3441665
• Molar Refractivity: 93.1606 cm^3
• Polarizability: 30.06394 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false