6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine

C20H38ClN5 — CID 618093

IUPAC6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCN(CCCCCC)c1nc(Cl)nc(NCCCCC)n1
InChIInChI=1S/C20H38ClN5/c1-4-7-10-13-16-26(17-14-11-8-5-2)20-24-18(21)23-19(25-20)22-15-12-9-6-3/h4-17H2,1-3H3,(H,22,23,24,25)
InChIKeyFDVSVCBNEGKYHK-UHFFFAOYSA-N
MW384.01 g/mol
LogP6.09
Rot. Bonds16

About 6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine

6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine (PubChem CID 618093) has the molecular formula C20H38ClN5 and a molecular weight of 384.01 g/mol. Its IUPAC name is 6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine
PubChem CID618093
Molecular FormulaC20H38ClN5
Molecular Weight384.01 g/mol
Exact Mass383.28
IUPAC Name6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCN(CCCCCC)c1nc(Cl)nc(NCCCCC)n1
InChIInChI=1S/C20H38ClN5/c1-4-7-10-13-16-26(17-14-11-8-5-2)20-24-18(21)23-19(25-20)22-15-12-9-6-3/h4-17H2,1-3H3,(H,22,23,24,25)
InChIKeyFDVSVCBNEGKYHK-UHFFFAOYSA-N
XLogP6.09
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.01
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine (CID 618093) is 6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine is CCCCCCN(CCCCCC)c1nc(Cl)nc(NCCCCC)n1.
What is the InChIKey of 6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine?
The InChIKey is FDVSVCBNEGKYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38ClN5/c1-4-7-10-13-16-26(17-14-11-8-5-2)20-24-18(21)23-19(25-20)22-15-12-9-6-3/h4-17H2,1-3H3,(H,22,23,24,25).
What are the key properties of 6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine has a molecular weight of 384.01 g/mol, XLogP of 6.09, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,2-N-dihexyl-4-N-pentyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 618093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).