2-[5-(4-methyl-1,3-thiazol-2-yl)-2,6-dioxo-3-(propan-2-yl)-1,2,3,6-tetrahydropyrimidin-1-yl]acetohydrazide

• ChemBase ID: 74133
• Molecular Formular: C13H17N5O3S
• Molecular Mass: 323.37078
• Monoisotopic Mass: 323.10521043
• SMILES: n1c(c2cn(C(C)C)c(=O)n(c2=O)CC(=O)NN)scc1C
• Canonical SMILES: NNC(=O)Cn1c(=O)c(cn(c1=O)C(C)C)c1scc(n1)C
• InChI: InChI=1S/C13H17N5O3S/c1-7(2)17-4-9(11-15-8(3)6-22-11)12(20)18(13(17)21)5-10(19)16-14/h4,6-7H,5,14H2,1-3H3,(H,16,19)
• InChIKey: IXFMMRAIEJMDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-methyl-1,3-thiazol-2-yl)-2,6-dioxo-3-(propan-2-yl)-1,2,3,6-tetrahydropyrimidin-1-yl]acetohydrazide
• IUPAC Traditional name: 2-[3-isopropyl-5-(4-methyl-1,3-thiazol-2-yl)-2,6-dioxopyrimidin-1-yl]acetohydrazide
• Synonyms: 1-Isopropyl-5-(4-methyl-1,3-thiazol-2-yl)uracil-3-acetic acid hydrazide

Database IDs

• MDL Number: MFCD00277502
• PubChem SID: 162039052
• PubChem CID: 2736695

CALCULATED PROPERTIES

• Acid pKa: 12.01171
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4251423
• LogD (pH = 7.4): -0.42421675
• Log P: -0.42419526
• Molar Refractivity: 81.0502 cm^3
• Polarizability: 30.73715 Å^3
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-263°C

Safety Information

• Storage Warning: Irritant