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

C18H36N6O3 — CID 12010696

IUPAC5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
SMILESOCCCCCNc1nc(NCCCCCO)nc(NCCCCCO)n1
InChIInChI=1S/C18H36N6O3/c25-13-7-1-4-10-19-16-22-17(20-11-5-2-8-14-26)24-18(23-16)21-12-6-3-9-15-27/h25-27H,1-15H2,(H3,19,20,21,22,23,24)
InChIKeyIFSIXPJENDQJFC-UHFFFAOYSA-N
MW384.53 g/mol
LogP1.60
Rot. Bonds18

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

5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol (PubChem CID 12010696) has the molecular formula C18H36N6O3 and a molecular weight of 384.53 g/mol. Its IUPAC name is 5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
PubChem CID12010696
Molecular FormulaC18H36N6O3
Molecular Weight384.53 g/mol
Exact Mass384.28
IUPAC Name5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
SMILESOCCCCCNc1nc(NCCCCCO)nc(NCCCCCO)n1
InChIInChI=1S/C18H36N6O3/c25-13-7-1-4-10-19-16-22-17(20-11-5-2-8-14-26)24-18(23-16)21-12-6-3-9-15-27/h25-27H,1-15H2,(H3,19,20,21,22,23,24)
InChIKeyIFSIXPJENDQJFC-UHFFFAOYSA-N
XLogP1.60
TPSA135.45 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 51.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol
CID 139959885
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
12-[(4,6-diamino-1,3,5-triazin-2-yl)amino]dodecan-1-ol
CID 139959880
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
5-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 107324197
6-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]hexan-1-ol
CID 107855279
6-[[4-ethoxy-6-(propylamino)-1,3,5-triazin-2-yl]amino]hexan-1-ol
CID 107855312
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
4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]butan-1-ol
CID 106842670
5-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]pentan-1-ol
CID 82461024
[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol
CID 158284929

Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?
The IUPAC name of 5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol (CID 12010696) is 5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol.
What is the SMILES notation for 5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?
The canonical SMILES for 5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol is OCCCCCNc1nc(NCCCCCO)nc(NCCCCCO)n1.
What is the InChIKey of 5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?
The InChIKey is IFSIXPJENDQJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O3/c25-13-7-1-4-10-19-16-22-17(20-11-5-2-8-14-26)24-18(23-16)21-12-6-3-9-15-27/h25-27H,1-15H2,(H3,19,20,21,22,23,24).
What are the key properties of 5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?
5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol has a molecular weight of 384.53 g/mol, XLogP of 1.60, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 12010696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).