dimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate

C18H19BrFNO4 — CID 1336691

IUPACdimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1cc(Br)ccc1F
InChIInChI=1S/C18H19BrFNO4/c1-9-14(17(22)24-4)16(12-8-11(19)6-7-13(12)20)15(18(23)25-5)10(2)21(9)3/h6-8,16H,1-5H3
InChIKeyMRYURBKPFYQBJH-UHFFFAOYSA-N
MW412.26 g/mol
LogP3.51
Rot. Bonds3

About dimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 1336691) has the molecular formula C18H19BrFNO4 and a molecular weight of 412.26 g/mol. Its IUPAC name is dimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID1336691
Molecular FormulaC18H19BrFNO4
Molecular Weight412.26 g/mol
Exact Mass411.05
IUPAC Namedimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1cc(Br)ccc1F
InChIInChI=1S/C18H19BrFNO4/c1-9-14(17(22)24-4)16(12-8-11(19)6-7-13(12)20)15(18(23)25-5)10(2)21(9)3/h6-8,16H,1-5H3
InChIKeyMRYURBKPFYQBJH-UHFFFAOYSA-N
XLogP3.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate (CID 1336691) is dimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1cc(Br)ccc1F.
What is the InChIKey of dimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is MRYURBKPFYQBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO4/c1-9-14(17(22)24-4)16(12-8-11(19)6-7-13(12)20)15(18(23)25-5)10(2)21(9)3/h6-8,16H,1-5H3.
What are the key properties of dimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 412.26 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(5-bromo-2-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1336691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).