1-methyl-1H,2H,3H-pyrrolo[2,3-b]quinolin-4-amine; 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 181220
• Molecular Formular: C17H17N5O4
• Molecular Mass: 355.34798
• Monoisotopic Mass: 355.12805405
• SMILES: c12c(c(c3c(n1)cccc3)N)CCN2C.c1(cc(=O)[nH]c(=O)[nH]1)C(=O)O
• Canonical SMILES: CN1CCc2c1nc1ccccc1c2N.O=c1[nH]c(=O)[nH]c(c1)C(=O)O
• InChI: InChI=1S/C12H13N3.C5H4N2O4/c1-15-7-6-9-11(13)8-4-2-3-5-10(8)14-12(9)15;8-3-1-2(4(9)10)6-5(11)7-3/h2-5H,6-7H2,1H3,(H2,13,14);1H,(H,9,10)(H2,6,7,8,11)
• InChIKey: FXPSSSANVUJOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,3H-pyrrolo[2,3-b]quinolin-4-amine; 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-2H,3H-pyrrolo[2,3-b]quinolin-4-amine; orotic acid

Database IDs

• PubChem SID: 164237130
• PubChem CID: 52993165

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20000415
• LogD (pH = 7.4): 0.36371234
• Log P: 2.0443645
• Molar Refractivity: 62.7314 cm^3
• Polarizability: 23.967182 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Orotate
• Classification: Derivatives & analogs of Natural Compounds