2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane

C90H115Br5N20O15S4 — CID 158457206

About 2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane

2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane (PubChem CID 158457206) has the molecular formula C90H115Br5N20O15S4 and a molecular weight of 2244.82 g/mol. Its IUPAC name is 2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane.

Molecular Properties

• Compound Name: 2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane
• PubChem CID: 158457206
• Molecular Formula: C90H115Br5N20O15S4
• Molecular Weight: 2244.82 g/mol
• Exact Mass: 2238.37
• IUPAC Name: 2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane
• SMILES: C.C.CCC(C=O)NC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCC(CO)NC(=O)C(C)(C)Br.CCC(CO)NC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCc1coc(C(C)(C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1.Cn1c(=O)c2c([nH]c(=S)n2Cc2cccc(Br)c2)n(C)c1=O
• InChI: InChI=1S/C22H28BrN5O4S.C22H26BrN5O4S.C22H24BrN5O3S.C14H13BrN4O2S.C8H16BrNO2.2CH4/c2*1-6-15(12-29)24-19(31)22(2,3)33-20-25-17-16(18(30)27(5)21(32)26(17)4)28(20)11-13-8-7-9-14(23)10-13;1-6-15-12-31-19(24-15)22(2,3)32-20-25-17-16(18(29)27(5)21(30)26(17)4)28(20)11-13-8-7-9-14(23)10-13;1-17-11-10(12(20)18(2)14(17)21)19(13(22)16-11)7-8-4-3-5-9(15)6-8;1-4-6(5-11)10-7(12)8(2,3)9;;/h7-10,15,29H,6,11-12H2,1-5H3,(H,24,31);7-10,12,15H,6,11H2,1-5H3,(H,24,31);7-10,12H,6,11H2,1-5H3;3-6H,7H2,1-2H3,(H,16,22);6,11H,4-5H2,1-3H3,(H,10,12);2*1H4
• InChIKey: HESHREBXZTTWMI-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 421.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2244.82
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane?

The IUPAC name of 2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane (CID 158457206) is 2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane.

What is the SMILES notation for 2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane?

The canonical SMILES for 2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane is C.C.CCC(C=O)NC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCC(CO)NC(=O)C(C)(C)Br.CCC(CO)NC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCc1coc(C(C)(C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1.Cn1c(=O)c2c([nH]c(=S)n2Cc2cccc(Br)c2)n(C)c1=O.

What is the InChIKey of 2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane?

The InChIKey is HESHREBXZTTWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN5O4S.C22H26BrN5O4S.C22H24BrN5O3S.C14H13BrN4O2S.C8H16BrNO2.2CH4/c2*1-6-15(12-29)24-19(31)22(2,3)33-20-25-17-16(18(30)27(5)21(32)26(17)4)28(20)11-13-8-7-9-14(23)10-13;1-6-15-12-31-19(24-15)22(2,3)32-20-25-17-16(18(29)27(5)21(30)26(17)4)28(20)11-13-8-7-9-14(23)10-13;1-17-11-10(12(20)18(2)14(17)21)19(13(22)16-11)7-8-4-3-5-9(15)6-8;1-4-6(5-11)10-7(12)8(2,3)9;;/h7-10,15,29H,6,11-12H2,1-5H3,(H,24,31);7-10,12,15H,6,11H2,1-5H3,(H,24,31);7-10,12H,6,11H2,1-5H3;3-6H,7H2,1-2H3,(H,16,22);6,11H,4-5H2,1-3H3,(H,10,12);2*1H4.

What are the key properties of 2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane?

2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane has a molecular weight of 2244.82 g/mol, XLogP of 12.26, 28 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;methane is sourced from PubChem (CID 158457206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).