5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid

C19H16BrN3O4 — CID 19258415

IUPAC5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid
SMILESCCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C19H16BrN3O4/c1-3-27-19(26)14-9-21-17-12(6-4-10(2)22-17)16(14)23-15-7-5-11(20)8-13(15)18(24)25/h4-9H,3H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyJAYLVGIMWMPMAD-UHFFFAOYSA-N
MW430.26 g/mol
LogP4.32
Rot. Bonds5

About 5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid

5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid (PubChem CID 19258415) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is 5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid
PubChem CID19258415
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid
SMILESCCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C19H16BrN3O4/c1-3-27-19(26)14-9-21-17-12(6-4-10(2)22-17)16(14)23-15-7-5-11(20)8-13(15)18(24)25/h4-9H,3H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyJAYLVGIMWMPMAD-UHFFFAOYSA-N
XLogP4.32
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid (CID 19258415) is 5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid is CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid?
The InChIKey is JAYLVGIMWMPMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-3-27-19(26)14-9-21-17-12(6-4-10(2)22-17)16(14)23-15-7-5-11(20)8-13(15)18(24)25/h4-9H,3H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid?
5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid has a molecular weight of 430.26 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-ethoxycarbonyl-7-methyl-1,8-naphthyridin-4-yl)amino]benzoic acid is sourced from PubChem (CID 19258415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).