methyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate

C21H28N2O4 — CID 151783478

IUPACmethyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate
SMILESCCC(CO)Nc1cc(C(=O)OC)c(Oc2c(C)cc(C)cc2C)nc1C
InChIInChI=1S/C21H28N2O4/c1-7-16(11-24)23-18-10-17(21(25)26-6)20(22-15(18)5)27-19-13(3)8-12(2)9-14(19)4/h8-10,16,23-24H,7,11H2,1-6H3
InChIKeyRVCMRWNPMGAFBU-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.08
Rot. Bonds7

About methyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate

methyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate (PubChem CID 151783478) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate
PubChem CID151783478
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namemethyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate
SMILESCCC(CO)Nc1cc(C(=O)OC)c(Oc2c(C)cc(C)cc2C)nc1C
InChIInChI=1S/C21H28N2O4/c1-7-16(11-24)23-18-10-17(21(25)26-6)20(22-15(18)5)27-19-13(3)8-12(2)9-14(19)4/h8-10,16,23-24H,7,11H2,1-6H3
InChIKeyRVCMRWNPMGAFBU-UHFFFAOYSA-N
XLogP4.08
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate (CID 151783478) is methyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate is CCC(CO)Nc1cc(C(=O)OC)c(Oc2c(C)cc(C)cc2C)nc1C.
What is the InChIKey of methyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate?
The InChIKey is RVCMRWNPMGAFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-7-16(11-24)23-18-10-17(21(25)26-6)20(22-15(18)5)27-19-13(3)8-12(2)9-14(19)4/h8-10,16,23-24H,7,11H2,1-6H3.
What are the key properties of methyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate?
methyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-hydroxybutan-2-ylamino)-6-methyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate is sourced from PubChem (CID 151783478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).