methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate

C20H25ClN2O4 — CID 10178647

IUPACmethyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate
SMILESCCC(CO)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C(=O)OC
InChIInChI=1S/C20H25ClN2O4/c1-6-15(10-24)23-16-9-13(4)22-19(17(16)20(25)26-5)27-18-11(2)7-14(21)8-12(18)3/h7-9,15,24H,6,10H2,1-5H3,(H,22,23)
InChIKeyIWNVXQFPEPXFQP-UHFFFAOYSA-N
MW392.88 g/mol
LogP4.42
Rot. Bonds7

About methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate

methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate (PubChem CID 10178647) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate
PubChem CID10178647
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Namemethyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate
SMILESCCC(CO)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C(=O)OC
InChIInChI=1S/C20H25ClN2O4/c1-6-15(10-24)23-16-9-13(4)22-19(17(16)20(25)26-5)27-18-11(2)7-14(21)8-12(18)3/h7-9,15,24H,6,10H2,1-5H3,(H,22,23)
InChIKeyIWNVXQFPEPXFQP-UHFFFAOYSA-N
XLogP4.42
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate?
The IUPAC name of methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate (CID 10178647) is methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate is CCC(CO)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C(=O)OC.
What is the InChIKey of methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate?
The InChIKey is IWNVXQFPEPXFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-6-15(10-24)23-16-9-13(4)22-19(17(16)20(25)26-5)27-18-11(2)7-14(21)8-12(18)3/h7-9,15,24H,6,10H2,1-5H3,(H,22,23).
What are the key properties of methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate?
methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate has a molecular weight of 392.88 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-(1-hydroxybutan-2-ylamino)-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 10178647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).