2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

C20H21N7O2S — CID 135934439

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (PubChem CID 135934439) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• PubChem CID: 135934439
• Molecular Formula: C20H21N7O2S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.15
• IUPAC Name: 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• SMILES: CSc1nc2nc(C)c(CC(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)c(C)n2n1
• InChI: InChI=1S/C20H21N7O2S/c1-11-14(12(2)27-19(21-11)24-20(25-27)30-4)9-17(28)26(3)10-16-22-15-8-6-5-7-13(15)18(29)23-16/h5-8H,9-10H2,1-4H3,(H,22,23,29)
• InChIKey: NGIUNODUUHEYIV-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 109.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (CID 135934439) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.

What is the SMILES notation for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is CSc1nc2nc(C)c(CC(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)c(C)n2n1.

What is the InChIKey of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The InChIKey is NGIUNODUUHEYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-11-14(12(2)27-19(21-11)24-20(25-27)30-4)9-17(28)26(3)10-16-22-15-8-6-5-7-13(15)18(29)23-16/h5-8H,9-10H2,1-4H3,(H,22,23,29).

What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide has a molecular weight of 423.50 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is sourced from PubChem (CID 135934439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).