methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate

C15H14BrClN2O3 — CID 87342361

IUPACmethyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cc(NCc2ccccc2OC)c1Br
InChIInChI=1S/C15H14BrClN2O3/c1-21-11-6-4-3-5-9(11)8-18-10-7-12(17)19-14(13(10)16)15(20)22-2/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyWRQPDXMBTOVOHF-UHFFFAOYSA-N
MW385.65 g/mol
LogP3.90
Rot. Bonds5

About methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate

methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate (PubChem CID 87342361) has the molecular formula C15H14BrClN2O3 and a molecular weight of 385.65 g/mol. Its IUPAC name is methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate
PubChem CID87342361
Molecular FormulaC15H14BrClN2O3
Molecular Weight385.65 g/mol
Exact Mass383.99
IUPAC Namemethyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cc(NCc2ccccc2OC)c1Br
InChIInChI=1S/C15H14BrClN2O3/c1-21-11-6-4-3-5-9(11)8-18-10-7-12(17)19-14(13(10)16)15(20)22-2/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyWRQPDXMBTOVOHF-UHFFFAOYSA-N
XLogP3.90
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.65
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-6-chloro-4-[(2-chlorophenyl)methylamino]pyridine-2-carboxylate
CID 87341700
methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate
CID 87341303
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
CID 82775514
methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate
CID 87340428
N-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109329140
2-[2-[(2-methoxyphenyl)methylamino]phenyl]acetamide
CID 43738441
2-bromo-N-[(2-methoxyphenyl)methyl]-5-methylaniline
CID 82761234
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline
CID 114259087

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate (CID 87342361) is methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate is COC(=O)c1nc(Cl)cc(NCc2ccccc2OC)c1Br.
What is the InChIKey of methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate?
The InChIKey is WRQPDXMBTOVOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O3/c1-21-11-6-4-3-5-9(11)8-18-10-7-12(17)19-14(13(10)16)15(20)22-2/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate?
methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate has a molecular weight of 385.65 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate is sourced from PubChem (CID 87342361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).