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

C16H32N6O — CID 67533698

IUPAC1-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
SMILESCCCCNc1nc(NCCCC)nc(NC(O)CCCC)n1
InChIInChI=1S/C16H32N6O/c1-4-7-10-13(23)19-16-21-14(17-11-8-5-2)20-15(22-16)18-12-9-6-3/h13,23H,4-12H2,1-3H3,(H3,17,18,19,20,21,22)
InChIKeyZUYSBLVZEANWQP-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.22
Rot. Bonds13

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

1-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol (PubChem CID 67533698) has the molecular formula C16H32N6O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name1-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
PubChem CID67533698
Molecular FormulaC16H32N6O
Molecular Weight324.47 g/mol
Exact Mass324.26
IUPAC Name1-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
SMILESCCCCNc1nc(NCCCC)nc(NC(O)CCCC)n1
InChIInChI=1S/C16H32N6O/c1-4-7-10-13(23)19-16-21-14(17-11-8-5-2)20-15(22-16)18-12-9-6-3/h13,23H,4-12H2,1-3H3,(H3,17,18,19,20,21,22)
InChIKeyZUYSBLVZEANWQP-UHFFFAOYSA-N
XLogP3.22
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?
The IUPAC name of 1-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol (CID 67533698) is 1-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol.
What is the SMILES notation for 1-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?
The canonical SMILES for 1-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol is CCCCNc1nc(NCCCC)nc(NC(O)CCCC)n1.
What is the InChIKey of 1-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?
The InChIKey is ZUYSBLVZEANWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6O/c1-4-7-10-13(23)19-16-21-14(17-11-8-5-2)20-15(22-16)18-12-9-6-3/h13,23H,4-12H2,1-3H3,(H3,17,18,19,20,21,22).
What are the key properties of 1-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol?
1-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol has a molecular weight of 324.47 g/mol, XLogP of 3.22, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 67533698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).