2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine

C17H20Cl3N5O2 — CID 85473289

IUPAC2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine
SMILESCOc1cc(OC)cc(-c2nc(N3CCN(C)CC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C17H20Cl3N5O2/c1-24-4-6-25(7-5-24)16-22-14(21-15(23-16)17(18,19)20)11-8-12(26-2)10-13(9-11)27-3/h8-10H,4-7H2,1-3H3
InChIKeyVWIUFQAFLWPUDQ-UHFFFAOYSA-N
MW432.74 g/mol
LogP3.13
Rot. Bonds4

About 2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine

2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine (PubChem CID 85473289) has the molecular formula C17H20Cl3N5O2 and a molecular weight of 432.74 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine
PubChem CID85473289
Molecular FormulaC17H20Cl3N5O2
Molecular Weight432.74 g/mol
Exact Mass431.07
IUPAC Name2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine
SMILESCOc1cc(OC)cc(-c2nc(N3CCN(C)CC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C17H20Cl3N5O2/c1-24-4-6-25(7-5-24)16-22-14(21-15(23-16)17(18,19)20)11-8-12(26-2)10-13(9-11)27-3/h8-10H,4-7H2,1-3H3
InChIKeyVWIUFQAFLWPUDQ-UHFFFAOYSA-N
XLogP3.13
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.74
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine (CID 85473289) is 2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine is COc1cc(OC)cc(-c2nc(N3CCN(C)CC3)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine?
The InChIKey is VWIUFQAFLWPUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3N5O2/c1-24-4-6-25(7-5-24)16-22-14(21-15(23-16)17(18,19)20)11-8-12(26-2)10-13(9-11)27-3/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine?
2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine has a molecular weight of 432.74 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 85473289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).