methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate

C20H17BrN2O3 — CID 86663009

IUPACmethyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc(-c2ccc(OCc3ccccc3)cc2)c1N
InChIInChI=1S/C20H17BrN2O3/c1-25-20(24)16-11-17(21)23-19(18(16)22)14-7-9-15(10-8-14)26-12-13-5-3-2-4-6-13/h2-11H,12,22H2,1H3
InChIKeyRVTQABFPMMPHQO-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.46
Rot. Bonds5

About methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate

methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate (PubChem CID 86663009) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate
PubChem CID86663009
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Namemethyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc(-c2ccc(OCc3ccccc3)cc2)c1N
InChIInChI=1S/C20H17BrN2O3/c1-25-20(24)16-11-17(21)23-19(18(16)22)14-7-9-15(10-8-14)26-12-13-5-3-2-4-6-13/h2-11H,12,22H2,1H3
InChIKeyRVTQABFPMMPHQO-UHFFFAOYSA-N
XLogP4.46
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.46
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 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
methyl 3-amino-6-(4-phenylmethoxyphenyl)pyrazine-2-carboxylate
CID 170459078
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 2-amino-5-(3-phenylmethoxyphenyl)pyridine-4-carboxylate
CID 172649588
methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate
CID 91063507
methyl 2-amino-5-[(4-methoxyphenyl)methoxy]benzoate
CID 61305630
dimethyl 6-phenylmethoxyquinoline-2,4-dicarboxylate
CID 10991740
methyl 2-amino-4-(phenoxymethyl)benzoate;hydrochloride
CID 68962145
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
2-amino-5-bromo-4-(4-phenylmethoxyphenyl)-1H-pyrimidin-6-one
CID 135435151
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate?
The IUPAC name of methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate (CID 86663009) is methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate is COC(=O)c1cc(Br)nc(-c2ccc(OCc3ccccc3)cc2)c1N.
What is the InChIKey of methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate?
The InChIKey is RVTQABFPMMPHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c1-25-20(24)16-11-17(21)23-19(18(16)22)14-7-9-15(10-8-14)26-12-13-5-3-2-4-6-13/h2-11H,12,22H2,1H3.
What are the key properties of methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate?
methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate has a molecular weight of 413.27 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate is sourced from PubChem (CID 86663009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).