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

C21H24N6O4 — CID 55781435

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

methyl 2-[[2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]acetyl]amino]acetate (PubChem CID 55781435) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 2-[[2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]acetyl]amino]acetate
• PubChem CID: 55781435
• Molecular Formula: C21H24N6O4
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.19
• IUPAC Name: methyl 2-[[2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1
• InChI: InChI=1S/C21H24N6O4/c1-13-17(14(2)27-21(25-13)23-12-24-27)8-9-18(28)26-16-6-4-15(5-7-16)10-19(29)22-11-20(30)31-3/h4-7,12H,8-11H2,1-3H3,(H,22,29)(H,26,28)
• InChIKey: BLGAMTYGADPINO-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]acetyl]amino]acetate (CID 55781435) is methyl 2-[[2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]acetyl]amino]acetate is COC(=O)CNC(=O)Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1.

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

The InChIKey is BLGAMTYGADPINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-13-17(14(2)27-21(25-13)23-12-24-27)8-9-18(28)26-16-6-4-15(5-7-16)10-19(29)22-11-20(30)31-3/h4-7,12H,8-11H2,1-3H3,(H,22,29)(H,26,28).

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

methyl 2-[[2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]acetyl]amino]acetate has a molecular weight of 424.46 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 55781435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).