5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

C19H12ClN5O8 — CID 21187147

IUPAC5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Nc2nc(Cl)nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)n2)cc(C(=O)O)c1
InChIInChI=1S/C19H12ClN5O8/c20-17-23-18(21-11-3-7(13(26)27)1-8(4-11)14(28)29)25-19(24-17)22-12-5-9(15(30)31)2-10(6-12)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,23,24,25)
InChIKeyLIFDAFFWIJRFGH-UHFFFAOYSA-N
MW473.79 g/mol
LogP2.81
Rot. Bonds8

About 5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 21187147) has the molecular formula C19H12ClN5O8 and a molecular weight of 473.79 g/mol. Its IUPAC name is 5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
PubChem CID21187147
Molecular FormulaC19H12ClN5O8
Molecular Weight473.79 g/mol
Exact Mass473.04
IUPAC Name5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Nc2nc(Cl)nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)n2)cc(C(=O)O)c1
InChIInChI=1S/C19H12ClN5O8/c20-17-23-18(21-11-3-7(13(26)27)1-8(4-11)14(28)29)25-19(24-17)22-12-5-9(15(30)31)2-10(6-12)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,23,24,25)
InChIKeyLIFDAFFWIJRFGH-UHFFFAOYSA-N
XLogP2.81
TPSA211.93 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.79
LogP ≤ 52.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (CID 21187147) is 5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(Nc2nc(Cl)nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)n2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is LIFDAFFWIJRFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O8/c20-17-23-18(21-11-3-7(13(26)27)1-8(4-11)14(28)29)25-19(24-17)22-12-5-9(15(30)31)2-10(6-12)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,23,24,25).
What are the key properties of 5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 473.79 g/mol, XLogP of 2.81, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-6-(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21187147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).