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

C16H31N13S — CID 126546684

IUPAC4-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
SMILESCCNc1nc(NCCN)nc(NCCNc2nc(NCCN)nc(SCC)n2)n1
InChIInChI=1S/C16H31N13S/c1-3-19-11-24-12(20-7-5-17)26-13(25-11)22-9-10-23-15-27-14(21-8-6-18)28-16(29-15)30-4-2/h3-10,17-18H2,1-2H3,(H2,21,23,27,28,29)(H3,19,20,22,24,25,26)
InChIKeyUNINNIDZFXVVLR-UHFFFAOYSA-N
MW437.58 g/mol
LogP-0.13
Rot. Bonds15

About 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

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 (PubChem CID 126546684) has the molecular formula C16H31N13S and a molecular weight of 437.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID126546684
Molecular FormulaC16H31N13S
Molecular Weight437.58 g/mol
Exact Mass437.25
IUPAC Name4-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
SMILESCCNc1nc(NCCN)nc(NCCNc2nc(NCCN)nc(SCC)n2)n1
InChIInChI=1S/C16H31N13S/c1-3-19-11-24-12(20-7-5-17)26-13(25-11)22-9-10-23-15-27-14(21-8-6-18)28-16(29-15)30-4-2/h3-10,17-18H2,1-2H3,(H2,21,23,27,28,29)(H3,19,20,22,24,25,26)
InChIKeyUNINNIDZFXVVLR-UHFFFAOYSA-N
XLogP-0.13
TPSA189.53 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500437.58
LogP ≤ 5-0.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1nc(NCCN)nc(NCCNc2nc(NCCN)nc(SCC)n2)n1.
What is the InChIKey of 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?
The InChIKey is UNINNIDZFXVVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N13S/c1-3-19-11-24-12(20-7-5-17)26-13(25-11)22-9-10-23-15-27-14(21-8-6-18)28-16(29-15)30-4-2/h3-10,17-18H2,1-2H3,(H2,21,23,27,28,29)(H3,19,20,22,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 437.58 g/mol, XLogP of -0.13, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126546684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).