trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate

C19H20BrNO6 — CID 134843910

IUPACtrimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(C)=C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C19H20BrNO6/c1-10-14(17(22)25-3)16(19(24)27-5)15(18(23)26-4)11(2)21(10)13-8-6-12(20)7-9-13/h6-9,16H,1-5H3
InChIKeyVXWVRSQVYYNSCE-UHFFFAOYSA-N
MW438.27 g/mol
LogP2.95
Rot. Bonds4

About trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate

trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate (PubChem CID 134843910) has the molecular formula C19H20BrNO6 and a molecular weight of 438.27 g/mol. Its IUPAC name is trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
PubChem CID134843910
Molecular FormulaC19H20BrNO6
Molecular Weight438.27 g/mol
Exact Mass437.05
IUPAC Nametrimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(C)=C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C19H20BrNO6/c1-10-14(17(22)25-3)16(19(24)27-5)15(18(23)26-4)11(2)21(10)13-8-6-12(20)7-9-13/h6-9,16H,1-5H3
InChIKeyVXWVRSQVYYNSCE-UHFFFAOYSA-N
XLogP2.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
CID 134843909
4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 23739255
Ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11595476
dimethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 19589496
Methyl 2-(4-bromoanilino)cyclohexa-1,3-diene-1-carboxylate
CID 163532406
methyl 4-[(4-bromophenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17324601
4-O-[2-(3-bromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 23991972
diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 25034292
triethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
CID 102233883
3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
CID 102233885
methyl (4S)-4-[(4-bromophenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 124363465
methyl (4R)-4-[(4-bromophenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 124363466

Frequently Asked Questions

What is the IUPAC name of trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate?
The IUPAC name of trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate (CID 134843910) is trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate.
What is the SMILES notation for trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate?
The canonical SMILES for trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate is COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(C)=C(C(=O)OC)C1C(=O)OC.
What is the InChIKey of trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate?
The InChIKey is VXWVRSQVYYNSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO6/c1-10-14(17(22)25-3)16(19(24)27-5)15(18(23)26-4)11(2)21(10)13-8-6-12(20)7-9-13/h6-9,16H,1-5H3.
What are the key properties of trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate?
trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate has a molecular weight of 438.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 134843910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).