5-{2,4-dioxo-1H,2H,3H,4H,5H-chromeno[2,3-d]pyrimidin-5-yl}-1,3-diazinane-2,4,6-trione

• ChemBase ID: 184618
• Molecular Formular: C15H10N4O6
• Molecular Mass: 342.2631
• Monoisotopic Mass: 342.06003406
• SMILES: c12c([nH]c(=O)[nH]c1=O)Oc1c(C2C2C(=O)NC(=O)NC2=O)cccc1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)C1c2ccccc2Oc2c1c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H10N4O6/c20-10-8(11(21)17-14(23)16-10)7-5-3-1-2-4-6(5)25-13-9(7)12(22)18-15(24)19-13/h1-4,7-8H,(H2,18,19,22,24)(H2,16,17,20,21,23)
• InChIKey: TYOASCKTVMEBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2,4-dioxo-1H,2H,3H,4H,5H-chromeno[2,3-d]pyrimidin-5-yl}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-{2,4-dioxo-1H,3H,5H-chromeno[2,3-d]pyrimidin-5-yl}-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164240528
• PubChem CID: 3637324

CALCULATED PROPERTIES

• Acid pKa: 2.2441986
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.779002
• LogD (pH = 7.4): -2.8203273
• Log P: -0.70868057
• Molar Refractivity: 88.5965 cm^3
• Polarizability: 30.324999 Å^3
• Polar Surface Area: 142.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Rare Derivatives of Natural Compounds