methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate

C13H11BrClN3O2 — CID 107615651

IUPACmethyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Nc2ccc(Br)c(Cl)c2)c1N
InChIInChI=1S/C13H11BrClN3O2/c1-20-13(19)8-4-5-17-12(11(8)16)18-7-2-3-9(14)10(15)6-7/h2-6H,16H2,1H3,(H,17,18)
InChIKeyYVLOFRVWYJKUGZ-UHFFFAOYSA-N
MW356.61 g/mol
LogP3.61
Rot. Bonds3

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

methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate (PubChem CID 107615651) has the molecular formula C13H11BrClN3O2 and a molecular weight of 356.61 g/mol. Its IUPAC name is methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate
PubChem CID107615651
Molecular FormulaC13H11BrClN3O2
Molecular Weight356.61 g/mol
Exact Mass354.97
IUPAC Namemethyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Nc2ccc(Br)c(Cl)c2)c1N
InChIInChI=1S/C13H11BrClN3O2/c1-20-13(19)8-4-5-17-12(11(8)16)18-7-2-3-9(14)10(15)6-7/h2-6H,16H2,1H3,(H,17,18)
InChIKeyYVLOFRVWYJKUGZ-UHFFFAOYSA-N
XLogP3.61
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632
methyl 3-amino-2-(2-chloro-4-cyanoanilino)pyridine-4-carboxylate
CID 107809760
3-amino-2-(4-bromo-3-iodoanilino)pyridine-4-carboxylic acid
CID 114261364
ethyl 3-amino-2-(2-bromo-5-chloroanilino)pyridine-4-carboxylate
CID 81280660
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
methyl 3-amino-2-(2,5-dichlorophenyl)pyridine-4-carboxylate
CID 133087227
methyl 3-amino-2-(2,4,6-trichlorophenyl)pyridine-4-carboxylate
CID 134636559
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate
CID 134636195
4-N-(4-bromo-3-chlorophenyl)-6-propoxypyrimidine-4,5-diamine
CID 107618600
5-amino-6-(4-bromo-3-chloroanilino)pyridine-2-carboxylic acid
CID 107615648
methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792948

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate?
The IUPAC name of methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate (CID 107615651) is methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate is COC(=O)c1ccnc(Nc2ccc(Br)c(Cl)c2)c1N.
What is the InChIKey of methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate?
The InChIKey is YVLOFRVWYJKUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2/c1-20-13(19)8-4-5-17-12(11(8)16)18-7-2-3-9(14)10(15)6-7/h2-6H,16H2,1H3,(H,17,18).
What are the key properties of methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate?
methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate has a molecular weight of 356.61 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate is sourced from PubChem (CID 107615651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).