4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine

C13H20ClN5 — CID 14317545

IUPAC4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCN(CC=C)c1nc(Cl)nc(NCCCC)n1
InChIInChI=1S/C13H20ClN5/c1-4-7-8-15-12-16-11(14)17-13(18-12)19(9-5-2)10-6-3/h5-6H,2-4,7-10H2,1H3,(H,15,16,17,18)
InChIKeyXWFSRWJUDGCLLC-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.92
Rot. Bonds9

About 4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine

4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (PubChem CID 14317545) has the molecular formula C13H20ClN5 and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
PubChem CID14317545
Molecular FormulaC13H20ClN5
Molecular Weight281.79 g/mol
Exact Mass281.14
IUPAC Name4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCN(CC=C)c1nc(Cl)nc(NCCCC)n1
InChIInChI=1S/C13H20ClN5/c1-4-7-8-15-12-16-11(14)17-13(18-12)19(9-5-2)10-6-3/h5-6H,2-4,7-10H2,1H3,(H,15,16,17,18)
InChIKeyXWFSRWJUDGCLLC-UHFFFAOYSA-N
XLogP2.92
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.92
H-Bond Donors ≤ 51
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 4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (CID 14317545) is 4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is C=CCN(CC=C)c1nc(Cl)nc(NCCCC)n1.
What is the InChIKey of 4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XWFSRWJUDGCLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5/c1-4-7-8-15-12-16-11(14)17-13(18-12)19(9-5-2)10-6-3/h5-6H,2-4,7-10H2,1H3,(H,15,16,17,18).
What are the key properties of 4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 281.79 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-chloro-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 14317545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).