methyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate

C10H12BrClN2O3 — CID 172868847

IUPACmethyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate
SMILESCOCCNc1c(C(=O)OC)cnc(Cl)c1Br
InChIInChI=1S/C10H12BrClN2O3/c1-16-4-3-13-8-6(10(15)17-2)5-14-9(12)7(8)11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyYMSVDDIHAIHVHH-UHFFFAOYSA-N
MW323.57 g/mol
LogP2.34
Rot. Bonds5

About methyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate

methyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate (PubChem CID 172868847) has the molecular formula C10H12BrClN2O3 and a molecular weight of 323.57 g/mol. Its IUPAC name is methyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate
PubChem CID172868847
Molecular FormulaC10H12BrClN2O3
Molecular Weight323.57 g/mol
Exact Mass321.97
IUPAC Namemethyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate
SMILESCOCCNc1c(C(=O)OC)cnc(Cl)c1Br
InChIInChI=1S/C10H12BrClN2O3/c1-16-4-3-13-8-6(10(15)17-2)5-14-9(12)7(8)11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyYMSVDDIHAIHVHH-UHFFFAOYSA-N
XLogP2.34
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate (CID 172868847) is methyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate is COCCNc1c(C(=O)OC)cnc(Cl)c1Br.
What is the InChIKey of methyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate?
The InChIKey is YMSVDDIHAIHVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN2O3/c1-16-4-3-13-8-6(10(15)17-2)5-14-9(12)7(8)11/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of methyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate?
methyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate has a molecular weight of 323.57 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-chloro-4-(2-methoxyethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 172868847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).