dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate

C94H95BrN8O19 — CID 162151452

IUPACdimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(C(=O)OC)c1.COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(CO)cc(-c2ccc(C)cn2)c1.COCc1cc(C(=O)N[C@H](C)c2cnc(C)nc2)cc(-c2ccc(C)cn2)c1.COCc1cc(C(=O)O)cc(-c2ccc(C)cn2)c1.COCc1cc(C(=O)OC)cc(-c2ccc(C)cn2)c1
InChIInChI=1S/C22H24N4O2.C16H15NO4.C16H17NO3.2C15H15NO3.C10H9BrO4/c1-14-5-6-21(25-10-14)18-7-17(13-28-4)8-19(9-18)22(27)26-15(2)20-11-23-16(3)24-12-20;1-10-4-5-14(17-9-10)11-6-12(15(18)20-2)8-13(7-11)16(19)21-3;1-11-4-5-15(17-9-11)13-6-12(10-19-2)7-14(8-13)16(18)20-3;1-10-3-4-14(16-8-10)12-5-11(9-19-2)6-13(7-12)15(17)18;1-10-3-4-14(16-8-10)12-5-11(9-17)6-13(7-12)15(18)19-2;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h5-12,15H,13H2,1-4H3,(H,26,27);4-9H,1-3H3;4-9H,10H2,1-3H3;3-8H,9H2,1-2H3,(H,17,18);3-8,17H,9H2,1-2H3;3-5H,1-2H3/t15-;;;;;/m1...../s1
InChIKeyZLGMJRFTADZMJG-SLUOLVIESA-N
MW1720.73 g/mol
LogP16.67
Rot. Bonds22

About dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate

dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate (PubChem CID 162151452) has the molecular formula C94H95BrN8O19 and a molecular weight of 1720.73 g/mol. Its IUPAC name is dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Namedimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate
PubChem CID162151452
Molecular FormulaC94H95BrN8O19
Molecular Weight1720.73 g/mol
Exact Mass1718.59
IUPAC Namedimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(C(=O)OC)c1.COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(CO)cc(-c2ccc(C)cn2)c1.COCc1cc(C(=O)N[C@H](C)c2cnc(C)nc2)cc(-c2ccc(C)cn2)c1.COCc1cc(C(=O)O)cc(-c2ccc(C)cn2)c1.COCc1cc(C(=O)OC)cc(-c2ccc(C)cn2)c1
InChIInChI=1S/C22H24N4O2.C16H15NO4.C16H17NO3.2C15H15NO3.C10H9BrO4/c1-14-5-6-21(25-10-14)18-7-17(13-28-4)8-19(9-18)22(27)26-15(2)20-11-23-16(3)24-12-20;1-10-4-5-14(17-9-10)11-6-12(15(18)20-2)8-13(7-11)16(19)21-3;1-11-4-5-15(17-9-11)13-6-12(10-19-2)7-14(8-13)16(18)20-3;1-10-3-4-14(16-8-10)12-5-11(9-19-2)6-13(7-12)15(17)18;1-10-3-4-14(16-8-10)12-5-11(9-17)6-13(7-12)15(18)19-2;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h5-12,15H,13H2,1-4H3,(H,26,27);4-9H,1-3H3;4-9H,10H2,1-3H3;3-8H,9H2,1-2H3,(H,17,18);3-8,17H,9H2,1-2H3;3-5H,1-2H3/t15-;;;;;/m1...../s1
InChIKeyZLGMJRFTADZMJG-SLUOLVIESA-N
XLogP16.67
TPSA362.35 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001720.73
LogP ≤ 516.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate?
The IUPAC name of dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate (CID 162151452) is dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate.
What is the SMILES notation for dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate?
The canonical SMILES for dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate is COC(=O)c1cc(Br)cc(C(=O)OC)c1.COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(CO)cc(-c2ccc(C)cn2)c1.COCc1cc(C(=O)N[C@H](C)c2cnc(C)nc2)cc(-c2ccc(C)cn2)c1.COCc1cc(C(=O)O)cc(-c2ccc(C)cn2)c1.COCc1cc(C(=O)OC)cc(-c2ccc(C)cn2)c1.
What is the InChIKey of dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate?
The InChIKey is ZLGMJRFTADZMJG-SLUOLVIESA-N. The full InChI is InChI=1S/C22H24N4O2.C16H15NO4.C16H17NO3.2C15H15NO3.C10H9BrO4/c1-14-5-6-21(25-10-14)18-7-17(13-28-4)8-19(9-18)22(27)26-15(2)20-11-23-16(3)24-12-20;1-10-4-5-14(17-9-10)11-6-12(15(18)20-2)8-13(7-11)16(19)21-3;1-11-4-5-15(17-9-11)13-6-12(10-19-2)7-14(8-13)16(18)20-3;1-10-3-4-14(16-8-10)12-5-11(9-19-2)6-13(7-12)15(17)18;1-10-3-4-14(16-8-10)12-5-11(9-17)6-13(7-12)15(18)19-2;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h5-12,15H,13H2,1-4H3,(H,26,27);4-9H,1-3H3;4-9H,10H2,1-3H3;3-8H,9H2,1-2H3,(H,17,18);3-8,17H,9H2,1-2H3;3-5H,1-2H3/t15-;;;;;/m1...../s1.
What are the key properties of dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate?
dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate has a molecular weight of 1720.73 g/mol, XLogP of 16.67, 22 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-(5-methyl-2-pyridinyl)benzene-1,3-dicarboxylate;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoic acid;3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;methyl 3-(hydroxymethyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(methoxymethyl)-5-(5-methyl-2-pyridinyl)benzoate is sourced from PubChem (CID 162151452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).