methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate

C16H16N2O4 — CID 175549675

IUPACmethyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C)c(OC)c1-c1ccnc(C(C)=O)c1
InChIInChI=1S/C16H16N2O4/c1-9-15(21-3)14(12(8-18-9)16(20)22-4)11-5-6-17-13(7-11)10(2)19/h5-8H,1-4H3
InChIKeyKBWHJEYIGLVBFF-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.45
Rot. Bonds4

About methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate

methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate (PubChem CID 175549675) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate
PubChem CID175549675
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C)c(OC)c1-c1ccnc(C(C)=O)c1
InChIInChI=1S/C16H16N2O4/c1-9-15(21-3)14(12(8-18-9)16(20)22-4)11-5-6-17-13(7-11)10(2)19/h5-8H,1-4H3
InChIKeyKBWHJEYIGLVBFF-UHFFFAOYSA-N
XLogP2.45
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate (CID 175549675) is methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate is COC(=O)c1cnc(C)c(OC)c1-c1ccnc(C(C)=O)c1.
What is the InChIKey of methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate?
The InChIKey is KBWHJEYIGLVBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9-15(21-3)14(12(8-18-9)16(20)22-4)11-5-6-17-13(7-11)10(2)19/h5-8H,1-4H3.
What are the key properties of methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate?
methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 175549675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).