6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine

C15H19ClIN5 — CID 5124094

IUPAC6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCCCNc1nc(Cl)nc(Nc2ccc(I)cc2)n1
InChIInChI=1S/C15H19ClIN5/c1-2-3-4-5-10-18-14-20-13(16)21-15(22-14)19-12-8-6-11(17)7-9-12/h6-9H,2-5,10H2,1H3,(H2,18,19,20,21,22)
InChIKeyCTENRBSVYXTZAK-UHFFFAOYSA-N
MW431.71 g/mol
LogP4.87
Rot. Bonds8

About 6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine

6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 5124094) has the molecular formula C15H19ClIN5 and a molecular weight of 431.71 g/mol. Its IUPAC name is 6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID5124094
Molecular FormulaC15H19ClIN5
Molecular Weight431.71 g/mol
Exact Mass431.04
IUPAC Name6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCCCNc1nc(Cl)nc(Nc2ccc(I)cc2)n1
InChIInChI=1S/C15H19ClIN5/c1-2-3-4-5-10-18-14-20-13(16)21-15(22-14)19-12-8-6-11(17)7-9-12/h6-9H,2-5,10H2,1H3,(H2,18,19,20,21,22)
InChIKeyCTENRBSVYXTZAK-UHFFFAOYSA-N
XLogP4.87
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.71
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine
CID 113336801
4-chloro-6-[2-[4-chloro-6-(pentylamino)-1,3,5-triazin-2-yl]hydrazinyl]-N-pentyl-1,3,5-triazin-2-amine
CID 134109285
4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 154115477
6-chloro-2-N-(4-methoxyphenyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80760173
2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine
CID 110189277
4-chloro-N-(4-iodophenyl)-6-propoxy-1,3,5-triazin-2-amine
CID 55221743
N-butyl-4,6-dichloro-1,3,5-triazin-2-amine
CID 139203727
6-chloro-4-N-(4-fluorobutyl)-2-N-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 142437860
6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 20775300
2-N-(4-bromo-3-chlorophenyl)-6-chloro-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 107617918
5-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 107324197
6-chloro-4-N-ethyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 6452884

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine (CID 5124094) is 6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine is CCCCCCNc1nc(Cl)nc(Nc2ccc(I)cc2)n1.
What is the InChIKey of 6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is CTENRBSVYXTZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClIN5/c1-2-3-4-5-10-18-14-20-13(16)21-15(22-14)19-12-8-6-11(17)7-9-12/h6-9H,2-5,10H2,1H3,(H2,18,19,20,21,22).
What are the key properties of 6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 431.71 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5124094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).