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

C17H20Cl3N5 — CID 118250358

IUPAC4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCc1ccccc1-c1nc(NCCN2CCCC2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H20Cl3N5/c1-12-6-2-3-7-13(12)14-22-15(17(18,19)20)24-16(23-14)21-8-11-25-9-4-5-10-25/h2-3,6-7H,4-5,8-11H2,1H3,(H,21,22,23,24)
InChIKeyGPZIQRGJYGMCBK-UHFFFAOYSA-N
MW400.74 g/mol
LogP4.18
Rot. Bonds5

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

4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 118250358) has the molecular formula C17H20Cl3N5 and a molecular weight of 400.74 g/mol. Its IUPAC name is 4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID118250358
Molecular FormulaC17H20Cl3N5
Molecular Weight400.74 g/mol
Exact Mass399.08
IUPAC Name4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCc1ccccc1-c1nc(NCCN2CCCC2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H20Cl3N5/c1-12-6-2-3-7-13(12)14-22-15(17(18,19)20)24-16(23-14)21-8-11-25-9-4-5-10-25/h2-3,6-7H,4-5,8-11H2,1H3,(H,21,22,23,24)
InChIKeyGPZIQRGJYGMCBK-UHFFFAOYSA-N
XLogP4.18
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472537
4-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250229
N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250345
2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
CID 118250329
4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472415
N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250364
4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312201
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472538
4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 134261352
N-[2-(azepan-1-yl)ethyl]-2,6-dimethylaniline
CID 54807240
N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312133
ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 87100583

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 118250358) is 4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is Cc1ccccc1-c1nc(NCCN2CCCC2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is GPZIQRGJYGMCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3N5/c1-12-6-2-3-7-13(12)14-22-15(17(18,19)20)24-16(23-14)21-8-11-25-9-4-5-10-25/h2-3,6-7H,4-5,8-11H2,1H3,(H,21,22,23,24).
What are the key properties of 4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 400.74 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 118250358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).