4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine

C41H34Br2N10O8 — CID 158192557

About 4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine

4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine (PubChem CID 158192557) has the molecular formula C41H34Br2N10O8 and a molecular weight of 954.59 g/mol. Its IUPAC name is 4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine.

Molecular Properties

• Compound Name: 4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine
• PubChem CID: 158192557
• Molecular Formula: C41H34Br2N10O8
• Molecular Weight: 954.59 g/mol
• Exact Mass: 952.09
• IUPAC Name: 4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine
• SMILES: Brc1ccncn1.COC(=O)c1cc(-c2ccncn2)nc(-c2cc(C)ccn2)c1.COC(=O)c1cc(Br)nc(-c2cc(C)ccn2)c1.Cc1ccncn1.O=C=O.O=C=O
• InChI: InChI=1S/C17H14N4O2.C13H11BrN2O2.C5H6N2.C4H3BrN2.2CO2/c1-11-3-6-19-14(7-11)16-9-12(17(22)23-2)8-15(21-16)13-4-5-18-10-20-13;1-8-3-4-15-10(5-8)11-6-9(13(17)18-2)7-12(14)16-11;1-5-2-3-6-4-7-5;5-4-1-2-6-3-7-4;2*2-1-3/h3-10H,1-2H3;3-7H,1-2H3;2-4H,1H3;1-3H
• InChIKey: FZYDLBWRTOQQOI-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 249.78 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.59
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine?

The IUPAC name of 4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine (CID 158192557) is 4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine.

What is the SMILES notation for 4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine?

The canonical SMILES for 4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine is Brc1ccncn1.COC(=O)c1cc(-c2ccncn2)nc(-c2cc(C)ccn2)c1.COC(=O)c1cc(Br)nc(-c2cc(C)ccn2)c1.Cc1ccncn1.O=C=O.O=C=O.

What is the InChIKey of 4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine?

The InChIKey is FZYDLBWRTOQQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2.C13H11BrN2O2.C5H6N2.C4H3BrN2.2CO2/c1-11-3-6-19-14(7-11)16-9-12(17(22)23-2)8-15(21-16)13-4-5-18-10-20-13;1-8-3-4-15-10(5-8)11-6-9(13(17)18-2)7-12(14)16-11;1-5-2-3-6-4-7-5;5-4-1-2-6-3-7-4;2*2-1-3/h3-10H,1-2H3;3-7H,1-2H3;2-4H,1H3;1-3H;;.

What are the key properties of 4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine?

4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine has a molecular weight of 954.59 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine is sourced from PubChem (CID 158192557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).