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

C14H22ClN5 — CID 14317546

IUPAC6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCN(CC=C)c1nc(Cl)nc(NCCCCC)n1
InChIInChI=1S/C14H22ClN5/c1-4-7-8-9-16-13-17-12(15)18-14(19-13)20(10-5-2)11-6-3/h5-6H,2-4,7-11H2,1H3,(H,16,17,18,19)
InChIKeyUUIONVYXGOHTAY-UHFFFAOYSA-N
MW295.82 g/mol
LogP3.31
Rot. Bonds10

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

6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (PubChem CID 14317546) has the molecular formula C14H22ClN5 and a molecular weight of 295.82 g/mol. Its IUPAC name is 6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
PubChem CID14317546
Molecular FormulaC14H22ClN5
Molecular Weight295.82 g/mol
Exact Mass295.16
IUPAC Name6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCN(CC=C)c1nc(Cl)nc(NCCCCC)n1
InChIInChI=1S/C14H22ClN5/c1-4-7-8-9-16-13-17-12(15)18-14(19-13)20(10-5-2)11-6-3/h5-6H,2-4,7-11H2,1H3,(H,16,17,18,19)
InChIKeyUUIONVYXGOHTAY-UHFFFAOYSA-N
XLogP3.31
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 53.31
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 6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (CID 14317546) is 6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is C=CCN(CC=C)c1nc(Cl)nc(NCCCCC)n1.
What is the InChIKey of 6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is UUIONVYXGOHTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5/c1-4-7-8-9-16-13-17-12(15)18-14(19-13)20(10-5-2)11-6-3/h5-6H,2-4,7-11H2,1H3,(H,16,17,18,19).
What are the key properties of 6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 295.82 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-pentyl-2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 14317546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).