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

C16H18Cl3N5 — CID 85472537

IUPAC4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESClC(Cl)(Cl)c1nc(NCCN2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C16H18Cl3N5/c17-16(18,19)14-21-13(12-6-2-1-3-7-12)22-15(23-14)20-8-11-24-9-4-5-10-24/h1-3,6-7H,4-5,8-11H2,(H,20,21,22,23)
InChIKeyHUVJROLNEAQJFX-UHFFFAOYSA-N
MW386.71 g/mol
LogP3.87
Rot. Bonds5

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

4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 85472537) has the molecular formula C16H18Cl3N5 and a molecular weight of 386.71 g/mol. Its IUPAC name is 4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID85472537
Molecular FormulaC16H18Cl3N5
Molecular Weight386.71 g/mol
Exact Mass385.06
IUPAC Name4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESClC(Cl)(Cl)c1nc(NCCN2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C16H18Cl3N5/c17-16(18,19)14-21-13(12-6-2-1-3-7-12)22-15(23-14)20-8-11-24-9-4-5-10-24/h1-3,6-7H,4-5,8-11H2,(H,20,21,22,23)
InChIKeyHUVJROLNEAQJFX-UHFFFAOYSA-N
XLogP3.87
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.71
LogP ≤ 53.87
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-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
4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250358
4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472415
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472538
N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250364
4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 134261352
4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312201
2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
CID 118250329
2-phenyl-N-(2-piperidin-1-ylethyl)quinazolin-4-amine
CID 66901625
N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312133
4-phenyl-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
CID 171989082

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 85472537) is 4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is ClC(Cl)(Cl)c1nc(NCCN2CCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is HUVJROLNEAQJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3N5/c17-16(18,19)14-21-13(12-6-2-1-3-7-12)22-15(23-14)20-8-11-24-9-4-5-10-24/h1-3,6-7H,4-5,8-11H2,(H,20,21,22,23).
What are the key properties of 4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 386.71 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 85472537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).