4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C18H22Cl3N5O2 — CID 85472782

IUPAC4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCOc1ccc(-c2nc(NCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)cc1OC
InChIInChI=1S/C18H22Cl3N5O2/c1-27-13-6-5-12(11-14(13)28-2)15-23-16(18(19,20)21)25-17(24-15)22-7-10-26-8-3-4-9-26/h5-6,11H,3-4,7-10H2,1-2H3,(H,22,23,24,25)
InChIKeyAUILSWKBCVAEDD-UHFFFAOYSA-N
MW446.77 g/mol
LogP3.89
Rot. Bonds7

About 4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 85472782) has the molecular formula C18H22Cl3N5O2 and a molecular weight of 446.77 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID85472782
Molecular FormulaC18H22Cl3N5O2
Molecular Weight446.77 g/mol
Exact Mass445.08
IUPAC Name4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCOc1ccc(-c2nc(NCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)cc1OC
InChIInChI=1S/C18H22Cl3N5O2/c1-27-13-6-5-12(11-14(13)28-2)15-23-16(18(19,20)21)25-17(24-15)22-7-10-26-8-3-4-9-26/h5-6,11H,3-4,7-10H2,1-2H3,(H,22,23,24,25)
InChIKeyAUILSWKBCVAEDD-UHFFFAOYSA-N
XLogP3.89
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.77
LogP ≤ 53.89
H-Bond Donors ≤ 51
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 4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 85472782) is 4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is COc1ccc(-c2nc(NCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is AUILSWKBCVAEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl3N5O2/c1-27-13-6-5-12(11-14(13)28-2)15-23-16(18(19,20)21)25-17(24-15)22-7-10-26-8-3-4-9-26/h5-6,11H,3-4,7-10H2,1-2H3,(H,22,23,24,25).
What are the key properties of 4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 446.77 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 85472782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).