N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole

C₃₉H₅₃N₁₅O₅S — CID 159438353

About N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole

N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole (PubChem CID 159438353) has the molecular formula C₃₉H₅₃N₁₅O₅S and a molecular weight of 845.03 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole.

Molecular Properties

• Compound Name: N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole
• PubChem CID: 159438353
• Molecular Formula: C₃₉H₅₃N₁₅O₅S
• Molecular Weight: 845.03 g/mol
• Exact Mass: 844.41
• IUPAC Name: N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole
• SMILES: CNCC(=O)NC1CCC(N)CC1.COCC(=O)NC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1.CS(=O)(=O)c1nccc(-n2nnc3ccccc32)n1.[H][2H]
• InChI: InChI=1S/C19H23N7O2.C11H9N5O2S.C9H19N3O.H2/c1-28-12-18(27)21-13-6-8-14(9-7-13)22-19-20-11-10-17(23-19)26-16-5-3-2-4-15(16)24-25-26;1-19(17,18)11-12-7-6-10(13-11)16-9-5-3-2-4-8(9)14-15-16;1-11-6-9(13)12-8-4-2-7(10)3-5-8;/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,21,27)(H,20,22,23);2-7H,1H3;7-8,11H,2-6,10H2,1H3,(H,12,13);1H/i;;;1+1
• InChIKey: LRVYWJZJROSPAV-SGNQUONSSA-N
• XLogP: 2.15
• TPSA: 264.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.03
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole?

The IUPAC name of N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole (CID 159438353) is N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole.

What is the SMILES notation for N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole?

The canonical SMILES for N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole is CNCC(=O)NC1CCC(N)CC1.COCC(=O)NC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1.CS(=O)(=O)c1nccc(-n2nnc3ccccc32)n1.[H][2H].

What is the InChIKey of N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole?

The InChIKey is LRVYWJZJROSPAV-SGNQUONSSA-N. The full InChI is InChI=1S/C19H23N7O2.C11H9N5O2S.C9H19N3O.H2/c1-28-12-18(27)21-13-6-8-14(9-7-13)22-19-20-11-10-17(23-19)26-16-5-3-2-4-15(16)24-25-26;1-19(17,18)11-12-7-6-10(13-11)16-9-5-3-2-4-8(9)14-15-16;1-11-6-9(13)12-8-4-2-7(10)3-5-8;/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,21,27)(H,20,22,23);2-7H,1H3;7-8,11H,2-6,10H2,1H3,(H,12,13);1H/i;;;1+1.

What are the key properties of N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole?

N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole has a molecular weight of 845.03 g/mol, XLogP of 2.15, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole is sourced from PubChem (CID 159438353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159438353 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.