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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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).