12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol

C15H30N6O — CID 139959880

IUPAC12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol
SMILESNc1nc(N)nc(NCCCCCCCCCCCCO)n1
InChIInChI=1S/C15H30N6O/c16-13-19-14(17)21-15(20-13)18-11-9-7-5-3-1-2-4-6-8-10-12-22/h22H,1-12H2,(H5,16,17,18,19,20,21)
InChIKeyXLHLXUPIOMIXAV-UHFFFAOYSA-N
MW310.45 g/mol
LogP2.34
Rot. Bonds13

About 12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol

12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol (PubChem CID 139959880) has the molecular formula C15H30N6O and a molecular weight of 310.45 g/mol. Its IUPAC name is 12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol.

Molecular Properties

Compound Name12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol
PubChem CID139959880
Molecular FormulaC15H30N6O
Molecular Weight310.45 g/mol
Exact Mass310.25
IUPAC Name12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol
SMILESNc1nc(N)nc(NCCCCCCCCCCCCO)n1
InChIInChI=1S/C15H30N6O/c16-13-19-14(17)21-15(20-13)18-11-9-7-5-3-1-2-4-6-8-10-12-22/h22H,1-12H2,(H5,16,17,18,19,20,21)
InChIKeyXLHLXUPIOMIXAV-UHFFFAOYSA-N
XLogP2.34
TPSA122.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-amino-6-[5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]pentylamino]-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 139460807
5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 139460958
4-[[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-6-(4-fluorobutylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 145427155
6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]hexan-1-ol
CID 107855348
7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol
CID 139959885
5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 12010696
2-N-(3-aminopropyl)-1,3,5-triazine-2,4,6-triamine
CID 44590289
2-N,4-N-didecyl-1,3,5-triazine-2,4,6-triamine
CID 68586329
2-N-butyl-1,3,5-triazine-2,4,6-triamine;pentane
CID 142941534
3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 80772035
6-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]hexan-1-ol
CID 107855025
[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;hydrochloride
CID 158256516

Frequently Asked Questions

What is the IUPAC name of 12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol?
The IUPAC name of 12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol (CID 139959880) is 12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol.
What is the SMILES notation for 12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol?
The canonical SMILES for 12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol is Nc1nc(N)nc(NCCCCCCCCCCCCO)n1.
What is the InChIKey of 12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol?
The InChIKey is XLHLXUPIOMIXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6O/c16-13-19-14(17)21-15(20-13)18-11-9-7-5-3-1-2-4-6-8-10-12-22/h22H,1-12H2,(H5,16,17,18,19,20,21).
What are the key properties of 12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol?
12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol has a molecular weight of 310.45 g/mol, XLogP of 2.34, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol is sourced from PubChem (CID 139959880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).