2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide

C28H31BrClN5O4S — CID 135664395

About 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide

2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide (PubChem CID 135664395) has the molecular formula C28H31BrClN5O4S and a molecular weight of 649.01 g/mol. Its IUPAC name is 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide
• PubChem CID: 135664395
• Molecular Formula: C28H31BrClN5O4S
• Molecular Weight: 649.01 g/mol
• Exact Mass: 647.10
• IUPAC Name: 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)COc1c(Br)cc(C2C(C(C)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC
• InChI: InChI=1S/C28H31BrClN5O4S/c1-6-34(7-2)23(37)14-39-26-20(29)12-19(13-22(26)38-5)25-24(17(4)36)16(3)31-27-32-28(33-35(25)27)40-15-18-10-8-9-11-21(18)30/h8-13,25H,6-7,14-15H2,1-5H3,(H,31,32,33)
• InChIKey: IEDQZYBTNAOZPQ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.01
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide?

The IUPAC name of 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide (CID 135664395) is 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide.

What is the SMILES notation for 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide?

The canonical SMILES for 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1c(Br)cc(C2C(C(C)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC.

What is the InChIKey of 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide?

The InChIKey is IEDQZYBTNAOZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrClN5O4S/c1-6-34(7-2)23(37)14-39-26-20(29)12-19(13-22(26)38-5)25-24(17(4)36)16(3)31-27-32-28(33-35(25)27)40-15-18-10-8-9-11-21(18)30/h8-13,25H,6-7,14-15H2,1-5H3,(H,31,32,33).

What are the key properties of 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide?

2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide has a molecular weight of 649.01 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 135664395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).