4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine

C21H19ClF3N3O2 — CID 15987728

IUPAC4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc(CCNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C21H19ClF3N3O2/c1-29-17-8-3-13(11-18(17)30-2)9-10-26-20-27-16(12-19(28-20)21(23,24)25)14-4-6-15(22)7-5-14/h3-8,11-12H,9-10H2,1-2H3,(H,26,27,28)
InChIKeyQWDFDEAJIWHMPP-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.49
Rot. Bonds7

About 4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine

4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 15987728) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID15987728
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc(CCNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C21H19ClF3N3O2/c1-29-17-8-3-13(11-18(17)30-2)9-10-26-20-27-16(12-19(28-20)21(23,24)25)14-4-6-15(22)7-5-14/h3-8,11-12H,9-10H2,1-2H3,(H,26,27,28)
InChIKeyQWDFDEAJIWHMPP-UHFFFAOYSA-N
XLogP5.49
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)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-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine (CID 15987728) is 4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine is COc1ccc(CCNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC.
What is the InChIKey of 4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is QWDFDEAJIWHMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-29-17-8-3-13(11-18(17)30-2)9-10-26-20-27-16(12-19(28-20)21(23,24)25)14-4-6-15(22)7-5-14/h3-8,11-12H,9-10H2,1-2H3,(H,26,27,28).
What are the key properties of 4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine?
4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 437.85 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 15987728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).