2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid

C15H20N8O4 — CID 90253601

IUPAC2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid
SMILESNCCNc1nc(NCCN)nc(Nc2cc(C(=O)O)ccc2C(=O)O)n1
InChIInChI=1S/C15H20N8O4/c16-3-5-18-13-21-14(19-6-4-17)23-15(22-13)20-10-7-8(11(24)25)1-2-9(10)12(26)27/h1-2,7H,3-6,16-17H2,(H,24,25)(H,26,27)(H3,18,19,20,21,22,23)
InChIKeyUQECFMNQSRNRME-UHFFFAOYSA-N
MW376.38 g/mol
LogP-0.25
Rot. Bonds10

About 2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid

2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid (PubChem CID 90253601) has the molecular formula C15H20N8O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid.

Molecular Properties

Compound Name2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid
PubChem CID90253601
Molecular FormulaC15H20N8O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Name2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid
SMILESNCCNc1nc(NCCN)nc(Nc2cc(C(=O)O)ccc2C(=O)O)n1
InChIInChI=1S/C15H20N8O4/c16-3-5-18-13-21-14(19-6-4-17)23-15(22-13)20-10-7-8(11(24)25)1-2-9(10)12(26)27/h1-2,7H,3-6,16-17H2,(H,24,25)(H,26,27)(H3,18,19,20,21,22,23)
InChIKeyUQECFMNQSRNRME-UHFFFAOYSA-N
XLogP-0.25
TPSA201.40 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid?
The IUPAC name of 2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid (CID 90253601) is 2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid.
What is the SMILES notation for 2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid?
The canonical SMILES for 2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid is NCCNc1nc(NCCN)nc(Nc2cc(C(=O)O)ccc2C(=O)O)n1.
What is the InChIKey of 2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid?
The InChIKey is UQECFMNQSRNRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8O4/c16-3-5-18-13-21-14(19-6-4-17)23-15(22-13)20-10-7-8(11(24)25)1-2-9(10)12(26)27/h1-2,7H,3-6,16-17H2,(H,24,25)(H,26,27)(H3,18,19,20,21,22,23).
What are the key properties of 2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid?
2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid has a molecular weight of 376.38 g/mol, XLogP of -0.25, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]terephthalic acid is sourced from PubChem (CID 90253601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).