N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C22H23N7O3S — CID 6405497

About N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 6405497) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• PubChem CID: 6405497
• Molecular Formula: C22H23N7O3S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.16
• IUPAC Name: N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• SMILES: Cn1c2ccccc2c2nnc(SCC(=O)Nc3cc(=O)[nH]c(=O)n3C3CCCCC3)nc21
• InChI: InChI=1S/C22H23N7O3S/c1-28-15-10-6-5-9-14(15)19-20(28)25-21(27-26-19)33-12-18(31)23-16-11-17(30)24-22(32)29(16)13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,23,31)(H,24,30,32)
• InChIKey: WCQROAACAXNAJV-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 127.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 6405497) is N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is Cn1c2ccccc2c2nnc(SCC(=O)Nc3cc(=O)[nH]c(=O)n3C3CCCCC3)nc21.

What is the InChIKey of N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The InChIKey is WCQROAACAXNAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-28-15-10-6-5-9-14(15)19-20(28)25-21(27-26-19)33-12-18(31)23-16-11-17(30)24-22(32)29(16)13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,23,31)(H,24,30,32).

What are the key properties of N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 465.54 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclohexyl-2,6-dioxopyrimidin-4-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6405497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).