N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen

C41H40Br2ClN13O6 — CID 158391033

About N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen

N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen (PubChem CID 158391033) has the molecular formula C41H40Br2ClN13O6 and a molecular weight of 1006.12 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen.

Molecular Properties

• Compound Name: N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen
• PubChem CID: 158391033
• Molecular Formula: C41H40Br2ClN13O6
• Molecular Weight: 1006.12 g/mol
• Exact Mass: 1003.13
• IUPAC Name: N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen
• SMILES: CC1=Nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)C1.Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(Br)n1.O=C(CCl)Nc1cccc(Br)n1.[H][H]
• InChI: InChI=1S/C20H18BrN7O3.C14H14N4O2.C7H6BrClN2O.H2/c1-12-23-18-17(27(12)11-16(29)25-15-8-5-7-14(21)24-15)19(30)28(20(31)26(18)2)10-13-6-3-4-9-22-13;1-9-7-11-12(16-9)17(2)14(20)18(13(11)19)8-10-5-3-4-6-15-10;8-5-2-1-3-6(10-5)11-7(12)4-9;/h3-9H,10-11H2,1-2H3,(H,24,25,29);3-6H,7-8H2,1-2H3;1-3H,4H2,(H,10,11,12);1H
• InChIKey: GWYTXCLRRLNOIK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 227.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.12
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen?

The IUPAC name of N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen (CID 158391033) is N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen.

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

The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen is CC1=Nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)C1.Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(Br)n1.O=C(CCl)Nc1cccc(Br)n1.[H][H].

What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen?

The InChIKey is GWYTXCLRRLNOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN7O3.C14H14N4O2.C7H6BrClN2O.H2/c1-12-23-18-17(27(12)11-16(29)25-15-8-5-7-14(21)24-15)19(30)28(20(31)26(18)2)10-13-6-3-4-9-22-13;1-9-7-11-12(16-9)17(2)14(20)18(13(11)19)8-10-5-3-4-6-15-10;8-5-2-1-3-6(10-5)11-7(12)4-9;/h3-9H,10-11H2,1-2H3,(H,24,25,29);3-6H,7-8H2,1-2H3;1-3H,4H2,(H,10,11,12);1H.

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

N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen has a molecular weight of 1006.12 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen is sourced from PubChem (CID 158391033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).