diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate

C16H25NO5 — CID 67893451

IUPACdiethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate
SMILESCCCCN1C(C)=CC(O)C(C(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C16H25NO5/c1-5-8-9-17-11(4)10-12(18)13(15(19)21-6-2)14(17)16(20)22-7-3/h10,12,18H,5-9H2,1-4H3
InChIKeyPIPKQYQKMHYNGH-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.75
Rot. Bonds7

About diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate

diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 67893451) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate
PubChem CID67893451
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Namediethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate
SMILESCCCCN1C(C)=CC(O)C(C(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C16H25NO5/c1-5-8-9-17-11(4)10-12(18)13(15(19)21-6-2)14(17)16(20)22-7-3/h10,12,18H,5-9H2,1-4H3
InChIKeyPIPKQYQKMHYNGH-UHFFFAOYSA-N
XLogP1.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate
CID 23534405
ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
CID 132534436
ethyl 3-butyl-4-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 18171054
ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate
CID 102046004
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
diethyl 2-tributylstannyltriazole-4,5-dicarboxylate
CID 71383917
ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753486
ethyl 4-bromo-1-butylpyrazole-5-carboxylate
CID 122171224
ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate
CID 135039627
ethyl 5-bromo-1-butylimidazole-4-carboxylate
CID 15461785
ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate
CID 51579700

Frequently Asked Questions

What is the IUPAC name of diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate (CID 67893451) is diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate is CCCCN1C(C)=CC(O)C(C(=O)OCC)=C1C(=O)OCC.
What is the InChIKey of diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is PIPKQYQKMHYNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-5-8-9-17-11(4)10-12(18)13(15(19)21-6-2)14(17)16(20)22-7-3/h10,12,18H,5-9H2,1-4H3.
What are the key properties of diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate?
diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 311.38 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 67893451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).