dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate

C28H23BrN2O5 — CID 102336850

IUPACdimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(/C=C/c2ccccc2)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C28H23BrN2O5/c1-35-27(33)24-25(28(34)36-2)30(21-11-7-4-8-12-21)23(18-13-19-9-5-3-6-10-19)31(26(24)32)22-16-14-20(29)15-17-22/h3-18,23H,1-2H3/b18-13+
InChIKeyMXESSMHQVDWKKL-QGOAFFKASA-N
MW547.41 g/mol
LogP4.94
Rot. Bonds6

About dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate

dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate (PubChem CID 102336850) has the molecular formula C28H23BrN2O5 and a molecular weight of 547.41 g/mol. Its IUPAC name is dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate
PubChem CID102336850
Molecular FormulaC28H23BrN2O5
Molecular Weight547.41 g/mol
Exact Mass546.08
IUPAC Namedimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(/C=C/c2ccccc2)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C28H23BrN2O5/c1-35-27(33)24-25(28(34)36-2)30(21-11-7-4-8-12-21)23(18-13-19-9-5-3-6-10-19)31(26(24)32)22-16-14-20(29)15-17-22/h3-18,23H,1-2H3/b18-13+
InChIKeyMXESSMHQVDWKKL-QGOAFFKASA-N
XLogP4.94
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 8-methyl-2-oxo-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate
CID 101333309
methyl 4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 3355994
methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863403
methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 70574548
dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 10894594
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162663143
methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate
CID 132584877
dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 135004289
methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126387687
dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate
CID 139200906
dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate
CID 132509270
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate (CID 102336850) is dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(/C=C/c2ccccc2)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate?
The InChIKey is MXESSMHQVDWKKL-QGOAFFKASA-N. The full InChI is InChI=1S/C28H23BrN2O5/c1-35-27(33)24-25(28(34)36-2)30(21-11-7-4-8-12-21)23(18-13-19-9-5-3-6-10-19)31(26(24)32)22-16-14-20(29)15-17-22/h3-18,23H,1-2H3/b18-13+.
What are the key properties of dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate?
dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate has a molecular weight of 547.41 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate is sourced from PubChem (CID 102336850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).