methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate

C20H23ClN2O4 — CID 10135022

IUPACmethyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC2CCOC2)cc(C)nc1Oc1c(C)cc(Cl)cc1C
InChIInChI=1S/C20H23ClN2O4/c1-11-7-14(21)8-12(2)18(11)27-19-17(20(24)25-4)16(9-13(3)22-19)23-15-5-6-26-10-15/h7-9,15H,5-6,10H2,1-4H3,(H,22,23)
InChIKeyXYNCUNGGOOWKHL-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.44
Rot. Bonds5

About methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate

methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate (PubChem CID 10135022) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate
PubChem CID10135022
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Namemethyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC2CCOC2)cc(C)nc1Oc1c(C)cc(Cl)cc1C
InChIInChI=1S/C20H23ClN2O4/c1-11-7-14(21)8-12(2)18(11)27-19-17(20(24)25-4)16(9-13(3)22-19)23-15-5-6-26-10-15/h7-9,15H,5-6,10H2,1-4H3,(H,22,23)
InChIKeyXYNCUNGGOOWKHL-UHFFFAOYSA-N
XLogP4.44
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate (CID 10135022) is methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate is COC(=O)c1c(NC2CCOC2)cc(C)nc1Oc1c(C)cc(Cl)cc1C.
What is the InChIKey of methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate?
The InChIKey is XYNCUNGGOOWKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-11-7-14(21)8-12(2)18(11)27-19-17(20(24)25-4)16(9-13(3)22-19)23-15-5-6-26-10-15/h7-9,15H,5-6,10H2,1-4H3,(H,22,23).
What are the key properties of methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate?
methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate has a molecular weight of 390.87 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(oxolan-3-ylamino)pyridine-3-carboxylate is sourced from PubChem (CID 10135022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).