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

C13H28N6O2 — CID 145028956

IUPAC3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid;ethane
SMILESCC.CC.Cc1nc(NCCN)nc(NCCC(=O)O)n1
InChIInChI=1S/C9H16N6O2.2C2H6/c1-6-13-8(11-4-2-7(16)17)15-9(14-6)12-5-3-10;2*1-2/h2-5,10H2,1H3,(H,16,17)(H2,11,12,13,14,15);2*1-2H3
InChIKeyKIVQSARHTRNLEF-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.49
Rot. Bonds7

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

3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid;ethane (PubChem CID 145028956) has the molecular formula C13H28N6O2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid;ethane.

Molecular Properties

Compound Name3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid;ethane
PubChem CID145028956
Molecular FormulaC13H28N6O2
Molecular Weight300.41 g/mol
Exact Mass300.23
IUPAC Name3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid;ethane
SMILESCC.CC.Cc1nc(NCCN)nc(NCCC(=O)O)n1
InChIInChI=1S/C9H16N6O2.2C2H6/c1-6-13-8(11-4-2-7(16)17)15-9(14-6)12-5-3-10;2*1-2/h2-5,10H2,1H3,(H,16,17)(H2,11,12,13,14,15);2*1-2H3
InChIKeyKIVQSARHTRNLEF-UHFFFAOYSA-N
XLogP1.49
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.49
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;ethane?
The IUPAC name of 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid;ethane (CID 145028956) is 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid;ethane.
What is the SMILES notation for 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid;ethane?
The canonical SMILES for 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid;ethane is CC.CC.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;ethane?
The InChIKey is KIVQSARHTRNLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2.2C2H6/c1-6-13-8(11-4-2-7(16)17)15-9(14-6)12-5-3-10;2*1-2/h2-5,10H2,1H3,(H,16,17)(H2,11,12,13,14,15);2*1-2H3.
What are the key properties of 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid;ethane?
3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid;ethane has a molecular weight of 300.41 g/mol, XLogP of 1.49, 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;ethane is sourced from PubChem (CID 145028956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).