N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide

C23H26N6O3S2 — CID 2017570

About N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide (PubChem CID 2017570) has the molecular formula C23H26N6O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide
• PubChem CID: 2017570
• Molecular Formula: C23H26N6O3S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.15
• IUPAC Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(C)c4c(n3)CCCC4)cc2)n1
• InChI: InChI=1S/C23H26N6O3S2/c1-14-12-15(2)25-22(24-14)29-34(31,32)18-10-8-17(9-11-18)27-21(30)13-33-23-26-16(3)19-6-4-5-7-20(19)28-23/h8-12H,4-7,13H2,1-3H3,(H,27,30)(H,24,25,29)
• InChIKey: XDFAIXOFWQOVOA-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 126.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide (CID 2017570) is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(C)c4c(n3)CCCC4)cc2)n1.

What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide?

The InChIKey is XDFAIXOFWQOVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S2/c1-14-12-15(2)25-22(24-14)29-34(31,32)18-10-8-17(9-11-18)27-21(30)13-33-23-26-16(3)19-6-4-5-7-20(19)28-23/h8-12H,4-7,13H2,1-3H3,(H,27,30)(H,24,25,29).

What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide?

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 498.63 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2017570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).