1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane

C43H43Br2ClN12O8 — CID 158609748

About 1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane

1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane (PubChem CID 158609748) has the molecular formula C43H43Br2ClN12O8 and a molecular weight of 1051.15 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane.

Molecular Properties

• Compound Name: 1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
• PubChem CID: 158609748
• Molecular Formula: C43H43Br2ClN12O8
• Molecular Weight: 1051.15 g/mol
• Exact Mass: 1048.14
• IUPAC Name: 1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
• SMILES: C.Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1nc(CO)n2CC(=O)Nc1cccc(Br)n1.Cn1c2c(c(=O)n(Cc3ccccn3)c1=O)CC(CO)=N2.O=C(CCl)Cc1cccc(Br)n1
• InChI: InChI=1S/C20H18BrN7O4.C14H14N4O3.C8H7BrClNO.CH4/c1-26-18-17(19(31)28(20(26)32)9-12-5-2-3-8-22-12)27(15(11-29)25-18)10-16(30)24-14-7-4-6-13(21)23-14;1-17-12-11(6-10(8-19)16-12)13(20)18(14(17)21)7-9-4-2-3-5-15-9;9-8-3-1-2-6(11-8)4-7(12)5-10;/h2-8,29H,9-11H2,1H3,(H,23,24,30);2-5,19H,6-8H2,1H3;1-3H,4-5H2;1H4
• InChIKey: HWRLWWYULVAWAA-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 256.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.15
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane?

The IUPAC name of 1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane (CID 158609748) is 1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane.

What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane?

The canonical SMILES for 1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane is C.Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1nc(CO)n2CC(=O)Nc1cccc(Br)n1.Cn1c2c(c(=O)n(Cc3ccccn3)c1=O)CC(CO)=N2.O=C(CCl)Cc1cccc(Br)n1.

What is the InChIKey of 1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane?

The InChIKey is HWRLWWYULVAWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN7O4.C14H14N4O3.C8H7BrClNO.CH4/c1-26-18-17(19(31)28(20(26)32)9-12-5-2-3-8-22-12)27(15(11-29)25-18)10-16(30)24-14-7-4-6-13(21)23-14;1-17-12-11(6-10(8-19)16-12)13(20)18(14(17)21)7-9-4-2-3-5-15-9;9-8-3-1-2-6(11-8)4-7(12)5-10;/h2-8,29H,9-11H2,1H3,(H,23,24,30);2-5,19H,6-8H2,1H3;1-3H,4-5H2;1H4.

What are the key properties of 1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane?

1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane has a molecular weight of 1051.15 g/mol, XLogP of 3.07, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-2-pyridinyl)-3-chloropropan-2-one;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;6-(hydroxymethyl)-1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane is sourced from PubChem (CID 158609748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).