4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine

C13H16ClIN6 — CID 107639126

IUPAC4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(N)nc(Nc2ccc(Cl)cc2I)n1
InChIInChI=1S/C13H16ClIN6/c1-3-21(4-2)13-19-11(16)18-12(20-13)17-10-6-5-8(14)7-9(10)15/h5-7H,3-4H2,1-2H3,(H3,16,17,18,19,20)
InChIKeyZKPXLIYPHANKKU-UHFFFAOYSA-N
MW418.67 g/mol
LogP3.30
Rot. Bonds5

About 4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine

4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 107639126) has the molecular formula C13H16ClIN6 and a molecular weight of 418.67 g/mol. Its IUPAC name is 4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
PubChem CID107639126
Molecular FormulaC13H16ClIN6
Molecular Weight418.67 g/mol
Exact Mass418.02
IUPAC Name4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(N)nc(Nc2ccc(Cl)cc2I)n1
InChIInChI=1S/C13H16ClIN6/c1-3-21(4-2)13-19-11(16)18-12(20-13)17-10-6-5-8(14)7-9(10)15/h5-7H,3-4H2,1-2H3,(H3,16,17,18,19,20)
InChIKeyZKPXLIYPHANKKU-UHFFFAOYSA-N
XLogP3.30
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.67
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-chlorophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 80760537
4-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 80738160
4-N-(2-bromo-4-fluorophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 80748472
2-N,2-N-diethyl-4-N-(5-fluoro-2-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 80751307
4-N-(3-bromo-4-chlorophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 80838202
2-N,2-N-diethyl-4-N-(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 80755464
4-N-(4-bromo-2-fluorophenyl)-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
CID 63548192
2-N,2-N-diethyl-4-N-propyl-1,3,5-triazine-2,4,6-triamine
CID 80765267
4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline
CID 107631454
1-N-(4-chloro-2-iodophenyl)-2-methylbenzene-1,4-diamine
CID 107634251
5-chloro-4-N-(4-chloro-2-iodophenyl)pyrimidine-4,6-diamine
CID 114049909
4-N-(2-chloro-5-fluorophenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 107531890

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine (CID 107639126) is 4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(N)nc(Nc2ccc(Cl)cc2I)n1.
What is the InChIKey of 4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZKPXLIYPHANKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN6/c1-3-21(4-2)13-19-11(16)18-12(20-13)17-10-6-5-8(14)7-9(10)15/h5-7H,3-4H2,1-2H3,(H3,16,17,18,19,20).
What are the key properties of 4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?
4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 418.67 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-2-iodophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 107639126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).