methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate

C21H20N6O3S — CID 71708348

About methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate

methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 71708348) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate
• PubChem CID: 71708348
• Molecular Formula: C21H20N6O3S
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.13
• IUPAC Name: methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1nc(NC(=O)CCc2c(C)nc3ncnn3c2C)sc1-c1ccccc1
• InChI: InChI=1S/C21H20N6O3S/c1-12-15(13(2)27-20(24-12)22-11-23-27)9-10-16(28)25-21-26-17(19(29)30-3)18(31-21)14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3,(H,25,26,28)
• InChIKey: GGFUCYHETUHXFC-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 111.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.50
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate (CID 71708348) is methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)CCc2c(C)nc3ncnn3c2C)sc1-c1ccccc1.

What is the InChIKey of methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate?

The InChIKey is GGFUCYHETUHXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-12-15(13(2)27-20(24-12)22-11-23-27)9-10-16(28)25-21-26-17(19(29)30-3)18(31-21)14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3,(H,25,26,28).

What are the key properties of methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate?

methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 436.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71708348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).