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

C27H18N6O12 — CID 57252878

IUPAC5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Nc2nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)n2)cc(C(=O)O)c1
InChIInChI=1S/C27H18N6O12/c34-19(35)10-1-11(20(36)37)5-16(4-10)28-25-31-26(29-17-6-12(21(38)39)2-13(7-17)22(40)41)33-27(32-25)30-18-8-14(23(42)43)3-15(9-18)24(44)45/h1-9H,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H3,28,29,30,31,32,33)
InChIKeyDHLQCTZKYCWGKN-UHFFFAOYSA-N
MW618.47 g/mol
LogP3.29
Rot. Bonds12

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

5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 57252878) has the molecular formula C27H18N6O12 and a molecular weight of 618.47 g/mol. Its IUPAC name is 5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
PubChem CID57252878
Molecular FormulaC27H18N6O12
Molecular Weight618.47 g/mol
Exact Mass618.10
IUPAC Name5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Nc2nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)n2)cc(C(=O)O)c1
InChIInChI=1S/C27H18N6O12/c34-19(35)10-1-11(20(36)37)5-16(4-10)28-25-31-26(29-17-6-12(21(38)39)2-13(7-17)22(40)41)33-27(32-25)30-18-8-14(23(42)43)3-15(9-18)24(44)45/h1-9H,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H3,28,29,30,31,32,33)
InChIKeyDHLQCTZKYCWGKN-UHFFFAOYSA-N
XLogP3.29
TPSA298.56 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.47
LogP ≤ 53.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (CID 57252878) is 5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(Nc2nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)n2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is DHLQCTZKYCWGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N6O12/c34-19(35)10-1-11(20(36)37)5-16(4-10)28-25-31-26(29-17-6-12(21(38)39)2-13(7-17)22(40)41)33-27(32-25)30-18-8-14(23(42)43)3-15(9-18)24(44)45/h1-9H,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H3,28,29,30,31,32,33).
What are the key properties of 5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 618.47 g/mol, XLogP of 3.29, 12 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 57252878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).