ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate

C13H11BrN2O3 — CID 62022472

IUPACethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2Br)[nH]c1=O
InChIInChI=1S/C13H11BrN2O3/c1-2-19-13(18)9-7-15-11(16-12(9)17)8-5-3-4-6-10(8)14/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyWQRAPTNQGNTVLI-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.38
Rot. Bonds3

About ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 62022472) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID62022472
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Nameethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2Br)[nH]c1=O
InChIInChI=1S/C13H11BrN2O3/c1-2-19-13(18)9-7-15-11(16-12(9)17)8-5-3-4-6-10(8)14/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyWQRAPTNQGNTVLI-UHFFFAOYSA-N
XLogP2.38
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 107921729
ethyl 2-(2-ethoxy-5-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 12535820
ethyl 2-(2-methoxy-5-sulfamoylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 127244382
ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 82903966
2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 82307079
ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 66158855
ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022661
2-(2-aminophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 12535840
ethyl 2-(6-oxo-1H-pyrimidin-5-yl)benzoate
CID 122358525
ethyl 4-(6-oxo-2-phenyl-1H-pyrimidine-5-carbonyl)piperazine-1-carboxylate
CID 92648692
ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 89471593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 62022472) is ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2Br)[nH]c1=O.
What is the InChIKey of ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is WQRAPTNQGNTVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-2-19-13(18)9-7-15-11(16-12(9)17)8-5-3-4-6-10(8)14/h3-7H,2H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 323.15 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 62022472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).