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

C9H15N5O2S — CID 126546656

IUPAC3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
SMILESCc1nc(NCCN)nc(SCCC(=O)O)n1
InChIInChI=1S/C9H15N5O2S/c1-6-12-8(11-4-3-10)14-9(13-6)17-5-2-7(15)16/h2-5,10H2,1H3,(H,15,16)(H,11,12,13,14)
InChIKeySZSLRWITIXXEDK-UHFFFAOYSA-N
MW257.32 g/mol
LogP0.12
Rot. Bonds7

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

3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid (PubChem CID 126546656) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
PubChem CID126546656
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC Name3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
SMILESCc1nc(NCCN)nc(SCCC(=O)O)n1
InChIInChI=1S/C9H15N5O2S/c1-6-12-8(11-4-3-10)14-9(13-6)17-5-2-7(15)16/h2-5,10H2,1H3,(H,15,16)(H,11,12,13,14)
InChIKeySZSLRWITIXXEDK-UHFFFAOYSA-N
XLogP0.12
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane
CID 145028945
N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine
CID 126546707
3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid
CID 90250674
3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid
CID 59787575
3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
CID 549214
2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine
CID 158738453
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
CID 62861763
4-N-(2-aminoethyl)-2-N-[2-[[4-(2-aminoethylamino)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-6-N-ethyl-1,3,5-triazine-2,4,6-triamine
CID 126546684
butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate
CID 118921677
N'-(4-decylsulfanyl-6-methyl-1,3,5-triazin-2-yl)-N-methylethane-1,2-diamine
CID 118932888
2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol
CID 126546702
3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
CID 169494452

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid (CID 126546656) is 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid is Cc1nc(NCCN)nc(SCCC(=O)O)n1.
What is the InChIKey of 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The InChIKey is SZSLRWITIXXEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c1-6-12-8(11-4-3-10)14-9(13-6)17-5-2-7(15)16/h2-5,10H2,1H3,(H,15,16)(H,11,12,13,14).
What are the key properties of 3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid has a molecular weight of 257.32 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 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]sulfanyl]propanoic acid is sourced from PubChem (CID 126546656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).