1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol

C15H30N6O3 — CID 91577581

IUPAC1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol
SMILESCCCC(O)Nc1nc(N)nc(N(C(O)CCC)C(O)CCC)n1
InChIInChI=1S/C15H30N6O3/c1-4-7-10(22)17-14-18-13(16)19-15(20-14)21(11(23)8-5-2)12(24)9-6-3/h10-12,22-24H,4-9H2,1-3H3,(H3,16,17,18,19,20)
InChIKeyIIJCDWQCOGRDNN-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.03
Rot. Bonds11

About 1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol

1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol (PubChem CID 91577581) has the molecular formula C15H30N6O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol
PubChem CID91577581
Molecular FormulaC15H30N6O3
Molecular Weight342.44 g/mol
Exact Mass342.24
IUPAC Name1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol
SMILESCCCC(O)Nc1nc(N)nc(N(C(O)CCC)C(O)CCC)n1
InChIInChI=1S/C15H30N6O3/c1-4-7-10(22)17-14-18-13(16)19-15(20-14)21(11(23)8-5-2)12(24)9-6-3/h10-12,22-24H,4-9H2,1-3H3,(H3,16,17,18,19,20)
InChIKeyIIJCDWQCOGRDNN-UHFFFAOYSA-N
XLogP1.03
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol?
The IUPAC name of 1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol (CID 91577581) is 1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol?
The canonical SMILES for 1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol is CCCC(O)Nc1nc(N)nc(N(C(O)CCC)C(O)CCC)n1.
What is the InChIKey of 1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol?
The InChIKey is IIJCDWQCOGRDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6O3/c1-4-7-10(22)17-14-18-13(16)19-15(20-14)21(11(23)8-5-2)12(24)9-6-3/h10-12,22-24H,4-9H2,1-3H3,(H3,16,17,18,19,20).
What are the key properties of 1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol?
1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol has a molecular weight of 342.44 g/mol, XLogP of 1.03, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-6-[bis(1-hydroxybutyl)amino]-1,3,5-triazin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 91577581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).