2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid

C15H13Cl2N5O5 — CID 13059377

IUPAC2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1)C(=O)O
InChIInChI=1S/C15H13Cl2N5O5/c16-13-20-14(17)22-15(21-13)18-8-3-1-7(2-4-8)11(25)19-9(12(26)27)5-6-10(23)24/h1-4,9H,5-6H2,(H,19,25)(H,23,24)(H,26,27)(H,18,20,21,22)
InChIKeyABPALSGKEZBZOZ-UHFFFAOYSA-N
MW414.21 g/mol
LogP1.97
Rot. Bonds8

About 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid

2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid (PubChem CID 13059377) has the molecular formula C15H13Cl2N5O5 and a molecular weight of 414.21 g/mol. Its IUPAC name is 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid
PubChem CID13059377
Molecular FormulaC15H13Cl2N5O5
Molecular Weight414.21 g/mol
Exact Mass413.03
IUPAC Name2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1)C(=O)O
InChIInChI=1S/C15H13Cl2N5O5/c16-13-20-14(17)22-15(21-13)18-8-3-1-7(2-4-8)11(25)19-9(12(26)27)5-6-10(23)24/h1-4,9H,5-6H2,(H,19,25)(H,23,24)(H,26,27)(H,18,20,21,22)
InChIKeyABPALSGKEZBZOZ-UHFFFAOYSA-N
XLogP1.97
TPSA154.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.21
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid (CID 13059377) is 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid?
The InChIKey is ABPALSGKEZBZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5O5/c16-13-20-14(17)22-15(21-13)18-8-3-1-7(2-4-8)11(25)19-9(12(26)27)5-6-10(23)24/h1-4,9H,5-6H2,(H,19,25)(H,23,24)(H,26,27)(H,18,20,21,22).
What are the key properties of 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid?
2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid has a molecular weight of 414.21 g/mol, XLogP of 1.97, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 13059377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).