6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine

C17H31ClN6O — CID 3117169

IUPAC6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCNc1nc(Cl)nc(NCCN2CCOCC2)n1
InChIInChI=1S/C17H31ClN6O/c1-2-3-4-5-6-7-8-19-16-21-15(18)22-17(23-16)20-9-10-24-11-13-25-14-12-24/h2-14H2,1H3,(H2,19,20,21,22,23)
InChIKeyWDKCHOIBRDAFKU-UHFFFAOYSA-N
MW370.93 g/mol
LogP3.04
Rot. Bonds12

About 6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine

6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine (PubChem CID 3117169) has the molecular formula C17H31ClN6O and a molecular weight of 370.93 g/mol. Its IUPAC name is 6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine
PubChem CID3117169
Molecular FormulaC17H31ClN6O
Molecular Weight370.93 g/mol
Exact Mass370.22
IUPAC Name6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCNc1nc(Cl)nc(NCCN2CCOCC2)n1
InChIInChI=1S/C17H31ClN6O/c1-2-3-4-5-6-7-8-19-16-21-15(18)22-17(23-16)20-9-10-24-11-13-25-14-12-24/h2-14H2,1H3,(H2,19,20,21,22,23)
InChIKeyWDKCHOIBRDAFKU-UHFFFAOYSA-N
XLogP3.04
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.93
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine (CID 3117169) is 6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine is CCCCCCCCNc1nc(Cl)nc(NCCN2CCOCC2)n1.
What is the InChIKey of 6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine?
The InChIKey is WDKCHOIBRDAFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31ClN6O/c1-2-3-4-5-6-7-8-19-16-21-15(18)22-17(23-16)20-9-10-24-11-13-25-14-12-24/h2-14H2,1H3,(H2,19,20,21,22,23).
What are the key properties of 6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine has a molecular weight of 370.93 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(2-morpholin-4-ylethyl)-4-N-octyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3117169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).