N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine

C17H20Cl3N5 — CID 85472538

IUPACN-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCN1CCCC1CCNc1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H20Cl3N5/c1-25-11-5-8-13(25)9-10-21-16-23-14(12-6-3-2-4-7-12)22-15(24-16)17(18,19)20/h2-4,6-7,13H,5,8-11H2,1H3,(H,21,22,23,24)
InChIKeyZGJJHCICGMQOJC-UHFFFAOYSA-N
MW400.74 g/mol
LogP4.26
Rot. Bonds5

About N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine

N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 85472538) has the molecular formula C17H20Cl3N5 and a molecular weight of 400.74 g/mol. Its IUPAC name is N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID85472538
Molecular FormulaC17H20Cl3N5
Molecular Weight400.74 g/mol
Exact Mass399.08
IUPAC NameN-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCN1CCCC1CCNc1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H20Cl3N5/c1-25-11-5-8-13(25)9-10-21-16-23-14(12-6-3-2-4-7-12)22-15(24-16)17(18,19)20/h2-4,6-7,13H,5,8-11H2,1H3,(H,21,22,23,24)
InChIKeyZGJJHCICGMQOJC-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
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-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250285
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
4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 134261301
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine
CID 558432
4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine
CID 558705
4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250358
N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250345
N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridin-2-amine
CID 141285669
N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine
CID 68668824
N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70840667
4-cyclobutyl-6-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
CID 56919082

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 85472538) is N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine is CN1CCCC1CCNc1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is ZGJJHCICGMQOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3N5/c1-25-11-5-8-13(25)9-10-21-16-23-14(12-6-3-2-4-7-12)22-15(24-16)17(18,19)20/h2-4,6-7,13H,5,8-11H2,1H3,(H,21,22,23,24).
What are the key properties of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine?
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 400.74 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 85472538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).