6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

C11H12ClN5 — CID 936364

IUPAC6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)nc(CCl)n2)c1
InChIInChI=1S/C11H12ClN5/c1-7-3-2-4-8(5-7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)
InChIKeyRRFIGUHVIZZXQT-UHFFFAOYSA-N
MW249.71 g/mol
LogP2.24
Rot. Bonds3

About 6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 936364) has the molecular formula C11H12ClN5 and a molecular weight of 249.71 g/mol. Its IUPAC name is 6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID936364
Molecular FormulaC11H12ClN5
Molecular Weight249.71 g/mol
Exact Mass249.08
IUPAC Name6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)nc(CCl)n2)c1
InChIInChI=1S/C11H12ClN5/c1-7-3-2-4-8(5-7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)
InChIKeyRRFIGUHVIZZXQT-UHFFFAOYSA-N
XLogP2.24
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.71
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 936364) is 6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1cccc(Nc2nc(N)nc(CCl)n2)c1.
What is the InChIKey of 6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is RRFIGUHVIZZXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5/c1-7-3-2-4-8(5-7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17).
What are the key properties of 6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 249.71 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 936364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).