6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C13H22ClN5 — CID 3107857

IUPAC6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Cl)nc(NCCCCCCC)n1
InChIInChI=1S/C13H22ClN5/c1-3-5-6-7-8-10-16-13-18-11(14)17-12(19-13)15-9-4-2/h4H,2-3,5-10H2,1H3,(H2,15,16,17,18,19)
InChIKeyMJRKDHMLWGUXSW-UHFFFAOYSA-N
MW283.81 g/mol
LogP3.51
Rot. Bonds10

About 6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 3107857) has the molecular formula C13H22ClN5 and a molecular weight of 283.81 g/mol. Its IUPAC name is 6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID3107857
Molecular FormulaC13H22ClN5
Molecular Weight283.81 g/mol
Exact Mass283.16
IUPAC Name6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Cl)nc(NCCCCCCC)n1
InChIInChI=1S/C13H22ClN5/c1-3-5-6-7-8-10-16-13-18-11(14)17-12(19-13)15-9-4-2/h4H,2-3,5-10H2,1H3,(H2,15,16,17,18,19)
InChIKeyMJRKDHMLWGUXSW-UHFFFAOYSA-N
XLogP3.51
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.81
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 3107857) is 6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(Cl)nc(NCCCCCCC)n1.
What is the InChIKey of 6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is MJRKDHMLWGUXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5/c1-3-5-6-7-8-10-16-13-18-11(14)17-12(19-13)15-9-4-2/h4H,2-3,5-10H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 283.81 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-heptyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3107857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).