4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline

C21H20ClN3O — CID 163246040

IUPAC4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline
SMILESCc1cccc(C)c1-c1cc(OC2CNCc3ccccc32)nc(Cl)n1
InChIInChI=1S/C21H20ClN3O/c1-13-6-5-7-14(2)20(13)17-10-19(25-21(22)24-17)26-18-12-23-11-15-8-3-4-9-16(15)18/h3-10,18,23H,11-12H2,1-2H3
InChIKeyZUVPUHVEGYDGOU-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.64
Rot. Bonds3

About 4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline

4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 163246040) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID163246040
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline
SMILESCc1cccc(C)c1-c1cc(OC2CNCc3ccccc32)nc(Cl)n1
InChIInChI=1S/C21H20ClN3O/c1-13-6-5-7-14(2)20(13)17-10-19(25-21(22)24-17)26-18-12-23-11-15-8-3-4-9-16(15)18/h3-10,18,23H,11-12H2,1-2H3
InChIKeyZUVPUHVEGYDGOU-UHFFFAOYSA-N
XLogP4.64
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline 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-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline (CID 163246040) is 4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline is Cc1cccc(C)c1-c1cc(OC2CNCc3ccccc32)nc(Cl)n1.
What is the InChIKey of 4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is ZUVPUHVEGYDGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-13-6-5-7-14(2)20(13)17-10-19(25-21(22)24-17)26-18-12-23-11-15-8-3-4-9-16(15)18/h3-10,18,23H,11-12H2,1-2H3.
What are the key properties of 4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline?
4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 365.86 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 163246040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).