Ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate

C₁₃H₁₁BrClN₃O₂ — CID 102973426

About Ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate

Ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate (PubChem CID 102973426) has the molecular formula C₁₃H₁₁BrClN₃O₂ and a molecular weight of 356.61 g/mol. Its IUPAC name is ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate
• PubChem CID: 102973426
• Molecular Formula: C₁₃H₁₁BrClN₃O₂
• Molecular Weight: 356.61 g/mol
• Exact Mass: 354.97
• IUPAC Name: ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(-c2cncc(Br)c2)nc1CCl
• InChI: InChI=1S/C13H11BrClN3O2/c1-2-20-13(19)10-7-17-12(18-11(10)4-15)8-3-9(14)6-16-5-8/h3,5-7H,2,4H2,1H3
• InChIKey: HZIBTOGLYJDBLY-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 64.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.61
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate?

The IUPAC name of Ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate (CID 102973426) is ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate.

What is the SMILES notation for Ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate?

The canonical SMILES for Ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cncc(Br)c2)nc1CCl.

What is the InChIKey of Ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate?

The InChIKey is HZIBTOGLYJDBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2/c1-2-20-13(19)10-7-17-12(18-11(10)4-15)8-3-9(14)6-16-5-8/h3,5-7H,2,4H2,1H3.

What are the key properties of Ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate?

Ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate has a molecular weight of 356.61 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102973426 — identifiers, structure, computed properties (public domain)

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