ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C23H27N7O3S — CID 17025129

About ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 17025129) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 17025129
• Molecular Formula: C23H27N7O3S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.19
• IUPAC Name: ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CSc2nnc(-c3ccnn3C)n2C)N(CC)C(=O)NC1c1ccccc1
• InChI: InChI=1S/C23H27N7O3S/c1-5-30-17(14-34-23-27-26-20(28(23)3)16-12-13-24-29(16)4)18(21(31)33-6-2)19(25-22(30)32)15-10-8-7-9-11-15/h7-13,19H,5-6,14H2,1-4H3,(H,25,32)
• InChIKey: HUJWXPGCLVSURZ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 17025129) is ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnc(-c3ccnn3C)n2C)N(CC)C(=O)NC1c1ccccc1.

What is the InChIKey of ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is HUJWXPGCLVSURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-5-30-17(14-34-23-27-26-20(28(23)3)16-12-13-24-29(16)4)18(21(31)33-6-2)19(25-22(30)32)15-10-8-7-9-11-15/h7-13,19H,5-6,14H2,1-4H3,(H,25,32).

What are the key properties of ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 481.58 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 17025129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).