dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C19H21BrN2O6 — CID 1302542

IUPACdimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(Br)ccc1OCC(N)=O
InChIInChI=1S/C19H21BrN2O6/c1-9-15(18(24)26-3)17(16(10(2)22-9)19(25)27-4)12-7-11(20)5-6-13(12)28-8-14(21)23/h5-7,17,22H,8H2,1-4H3,(H2,21,23)
InChIKeyWWAOHQUTUNQXAS-UHFFFAOYSA-N
MW453.29 g/mol
LogP1.89
Rot. Bonds6

About dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1302542) has the molecular formula C19H21BrN2O6 and a molecular weight of 453.29 g/mol. Its IUPAC name is dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1302542
Molecular FormulaC19H21BrN2O6
Molecular Weight453.29 g/mol
Exact Mass452.06
IUPAC Namedimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(Br)ccc1OCC(N)=O
InChIInChI=1S/C19H21BrN2O6/c1-9-15(18(24)26-3)17(16(10(2)22-9)19(25)27-4)12-7-11(20)5-6-13(12)28-8-14(21)23/h5-7,17,22H,8H2,1-4H3,(H2,21,23)
InChIKeyWWAOHQUTUNQXAS-UHFFFAOYSA-N
XLogP1.89
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 1302542) is dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(Br)ccc1OCC(N)=O.
What is the InChIKey of dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WWAOHQUTUNQXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O6/c1-9-15(18(24)26-3)17(16(10(2)22-9)19(25)27-4)12-7-11(20)5-6-13(12)28-8-14(21)23/h5-7,17,22H,8H2,1-4H3,(H2,21,23).
What are the key properties of dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 453.29 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1302542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).