4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine

C18H20Cl4N4 — CID 558705

IUPAC4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine
SMILESCN1CCCC1CCNc1nc(-c2ccc(Cl)cc2)cc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C18H20Cl4N4/c1-26-10-2-3-14(26)8-9-23-17-24-15(11-16(25-17)18(20,21)22)12-4-6-13(19)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3,(H,23,24,25)
InChIKeyUFRNMLHSZHUVRR-UHFFFAOYSA-N
MW434.20 g/mol
LogP5.52
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine

4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine (PubChem CID 558705) has the molecular formula C18H20Cl4N4 and a molecular weight of 434.20 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine
PubChem CID558705
Molecular FormulaC18H20Cl4N4
Molecular Weight434.20 g/mol
Exact Mass432.04
IUPAC Name4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine
SMILESCN1CCCC1CCNc1nc(-c2ccc(Cl)cc2)cc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C18H20Cl4N4/c1-26-10-2-3-14(26)8-9-23-17-24-15(11-16(25-17)18(20,21)22)12-4-6-13(19)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3,(H,23,24,25)
InChIKeyUFRNMLHSZHUVRR-UHFFFAOYSA-N
XLogP5.52
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.20
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine (CID 558705) is 4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine is CN1CCCC1CCNc1nc(-c2ccc(Cl)cc2)cc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine?
The InChIKey is UFRNMLHSZHUVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl4N4/c1-26-10-2-3-14(26)8-9-23-17-24-15(11-16(25-17)18(20,21)22)12-4-6-13(19)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3,(H,23,24,25).
What are the key properties of 4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine?
4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine has a molecular weight of 434.20 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine is sourced from PubChem (CID 558705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).