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

C9H16N6O2 — CID 126546699

IUPAC3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCc1nc(NCCN)nc(NCCC(=O)O)n1
InChIInChI=1S/C9H16N6O2/c1-6-13-8(11-4-2-7(16)17)15-9(14-6)12-5-3-10/h2-5,10H2,1H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyLJMIXFONQCZVFQ-UHFFFAOYSA-N
MW240.27 g/mol
LogP-0.56
Rot. Bonds7

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

3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 126546699) has the molecular formula C9H16N6O2 and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID126546699
Molecular FormulaC9H16N6O2
Molecular Weight240.27 g/mol
Exact Mass240.13
IUPAC Name3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCc1nc(NCCN)nc(NCCC(=O)O)n1
InChIInChI=1S/C9H16N6O2/c1-6-13-8(11-4-2-7(16)17)15-9(14-6)12-5-3-10/h2-5,10H2,1H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyLJMIXFONQCZVFQ-UHFFFAOYSA-N
XLogP-0.56
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid (CID 126546699) is 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid is Cc1nc(NCCN)nc(NCCC(=O)O)n1.
What is the InChIKey of 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is LJMIXFONQCZVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2/c1-6-13-8(11-4-2-7(16)17)15-9(14-6)12-5-3-10/h2-5,10H2,1H3,(H,16,17)(H2,11,12,13,14,15).
What are the key properties of 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid?
3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 240.27 g/mol, XLogP of -0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 126546699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).