ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate

C18H16N6O2S — CID 108772217

About ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate

ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate (PubChem CID 108772217) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate
• PubChem CID: 108772217
• Molecular Formula: C18H16N6O2S
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.11
• IUPAC Name: ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(C)nc1Nc1nc2scc(-c3ccccc3)n2n1
• InChI: InChI=1S/C18H16N6O2S/c1-3-26-16(25)13-9-19-11(2)20-15(13)21-17-22-18-24(23-17)14(10-27-18)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,19,20,21,23)
• InChIKey: KCYVVLPJMFGAER-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 94.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate (CID 108772217) is ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C)nc1Nc1nc2scc(-c3ccccc3)n2n1.

What is the InChIKey of ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate?

The InChIKey is KCYVVLPJMFGAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-3-26-16(25)13-9-19-11(2)20-15(13)21-17-22-18-24(23-17)14(10-27-18)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,19,20,21,23).

What are the key properties of ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate?

ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 108772217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).