2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine

C20H19Cl2N3O — CID 70151208

IUPAC2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine
SMILESCNCCc1cc(-c2ccnc(C)n2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2N3O/c1-13-24-10-8-19(25-13)14-3-6-20(15(11-14)7-9-23-2)26-16-4-5-17(21)18(22)12-16/h3-6,8,10-12,23H,7,9H2,1-2H3
InChIKeyNBTGQQKZXDBBSR-UHFFFAOYSA-N
MW388.30 g/mol
LogP5.31
Rot. Bonds6

About 2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine

2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine (PubChem CID 70151208) has the molecular formula C20H19Cl2N3O and a molecular weight of 388.30 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine
PubChem CID70151208
Molecular FormulaC20H19Cl2N3O
Molecular Weight388.30 g/mol
Exact Mass387.09
IUPAC Name2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine
SMILESCNCCc1cc(-c2ccnc(C)n2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2N3O/c1-13-24-10-8-19(25-13)14-3-6-20(15(11-14)7-9-23-2)26-16-4-5-17(21)18(22)12-16/h3-6,8,10-12,23H,7,9H2,1-2H3
InChIKeyNBTGQQKZXDBBSR-UHFFFAOYSA-N
XLogP5.31
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.30
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine 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 2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine?
The IUPAC name of 2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine (CID 70151208) is 2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine is CNCCc1cc(-c2ccnc(C)n2)ccc1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine?
The InChIKey is NBTGQQKZXDBBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O/c1-13-24-10-8-19(25-13)14-3-6-20(15(11-14)7-9-23-2)26-16-4-5-17(21)18(22)12-16/h3-6,8,10-12,23H,7,9H2,1-2H3.
What are the key properties of 2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine?
2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine has a molecular weight of 388.30 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenoxy)-5-(2-methylpyrimidin-4-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 70151208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).