ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

C23H20BrN3O4 — CID 91222311

IUPACethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1C(CBr)=Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)C1c1ccccc1
InChIInChI=1S/C23H20BrN3O4/c1-2-31-22(29)18-16(13-24)25-20-19(17(18)14-9-5-3-6-10-14)21(28)26-23(30)27(20)15-11-7-4-8-12-15/h3-12,17-18H,2,13H2,1H3,(H,26,28,30)
InChIKeyHVQJQGSKHRXXAS-UHFFFAOYSA-N
MW482.33 g/mol
LogP3.32
Rot. Bonds5

About ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 91222311) has the molecular formula C23H20BrN3O4 and a molecular weight of 482.33 g/mol. Its IUPAC name is ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID91222311
Molecular FormulaC23H20BrN3O4
Molecular Weight482.33 g/mol
Exact Mass481.06
IUPAC Nameethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1C(CBr)=Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)C1c1ccccc1
InChIInChI=1S/C23H20BrN3O4/c1-2-31-22(29)18-16(13-24)25-20-19(17(18)14-9-5-3-6-10-14)21(28)26-23(30)27(20)15-11-7-4-8-12-15/h3-12,17-18H,2,13H2,1H3,(H,26,28,30)
InChIKeyHVQJQGSKHRXXAS-UHFFFAOYSA-N
XLogP3.32
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

7-methyl-6-(methylaminomethyl)-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 90695762
ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate
CID 123333770
ethyl 2-ethyl-8-methyl-5-oxo-4-phenyl-4,6-dihydro-3H-1,6-naphthyridine-3-carboxylate
CID 54263903
ethyl 6-[3-(dimethylamino)propyl]-2-methyl-5-oxo-4-phenyl-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54514881
ethyl (4S)-2-methyl-5-oxo-4-phenyl-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6925639
ethyl 7-methyl-2,4-dioxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 70822166
prop-2-enyl 7-methyl-2,4-dioxo-5-phenyl-5,6-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 91896161
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91071103
ethyl 1,3,7-trimethyl-2,4-dioxo-5-(3-phenoxyphenyl)-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 123763150

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 91222311) is ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1C(CBr)=Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)C1c1ccccc1.
What is the InChIKey of ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HVQJQGSKHRXXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O4/c1-2-31-22(29)18-16(13-24)25-20-19(17(18)14-9-5-3-6-10-14)21(28)26-23(30)27(20)15-11-7-4-8-12-15/h3-12,17-18H,2,13H2,1H3,(H,26,28,30).
What are the key properties of ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 482.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(bromomethyl)-2,4-dioxo-1,5-diphenyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 91222311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).