6-amino-2,4-dioxo-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 122457
• Molecular Formular: C11H10N4O3
• Molecular Mass: 246.2221
• Monoisotopic Mass: 246.0752902
• SMILES: n1(c(c(c(=O)[nH]c1=O)C=O)N)Cc1cnccc1
• Canonical SMILES: O=Cc1c(=O)[nH]c(=O)n(c1N)Cc1cccnc1
• InChI: InChI=1S/C11H10N4O3/c12-9-8(6-16)10(17)14-11(18)15(9)5-7-2-1-3-13-4-7/h1-4,6H,5,12H2,(H,14,17,18)
• InChIKey: BPYZPODHCUQZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,4-dioxo-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 6-amino-2,4-dioxo-1-(pyridin-3-ylmethyl)-3H-pyrimidine-5-carbaldehyde
• Synonyms: 6-amino-2,4-dioxo-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

Database IDs

• PubChem SID: 162216810
• PubChem CID: 16394934

CALCULATED PROPERTIES

• Acid pKa: 9.125486
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2693704
• LogD (pH = 7.4): -1.2063928
• Log P: -1.1973867
• Molar Refractivity: 71.4066 cm^3
• Polarizability: 23.233307 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true