2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine

C17H21Cl3N6O — CID 118250329

IUPAC2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(NCCN2CCCC2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H21Cl3N6O/c1-27-13-7-3-2-6-12(13)22-16-24-14(17(18,19)20)23-15(25-16)21-8-11-26-9-4-5-10-26/h2-3,6-7H,4-5,8-11H2,1H3,(H2,21,22,23,24,25)
InChIKeyWJXPLJHDSBBQBQ-UHFFFAOYSA-N
MW431.76 g/mol
LogP3.96
Rot. Bonds7

About 2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine

2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 118250329) has the molecular formula C17H21Cl3N6O and a molecular weight of 431.76 g/mol. Its IUPAC name is 2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
PubChem CID118250329
Molecular FormulaC17H21Cl3N6O
Molecular Weight431.76 g/mol
Exact Mass430.08
IUPAC Name2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(NCCN2CCCC2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H21Cl3N6O/c1-27-13-7-3-2-6-12(13)22-16-24-14(17(18,19)20)23-15(25-16)21-8-11-26-9-4-5-10-26/h2-3,6-7H,4-5,8-11H2,1H3,(H2,21,22,23,24,25)
InChIKeyWJXPLJHDSBBQBQ-UHFFFAOYSA-N
XLogP3.96
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250358
4-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250229
N-(2-methoxyphenyl)-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine;hydrochloride
CID 18584608
6-chloro-2-N,4-N-bis(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3634041
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-N-ethyl-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 57398912
4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 134261301
6-ethoxy-4-N-ethyl-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 80768642
N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250345
2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]aniline
CID 22458185
2-[[4-(3,3-difluoropyrrolidin-1-yl)-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]amino]ethanol
CID 23648015
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-methoxyaniline
CID 54806801

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine (CID 118250329) is 2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine is COc1ccccc1Nc1nc(NCCN2CCCC2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is WJXPLJHDSBBQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl3N6O/c1-27-13-7-3-2-6-12(13)22-16-24-14(17(18,19)20)23-15(25-16)21-8-11-26-9-4-5-10-26/h2-3,6-7H,4-5,8-11H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine?
2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 431.76 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 118250329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).