ethyl 5-bromopyrimidine-4-carboxylate

C7H7BrN2O2 — CID 21329195

IUPACethyl 5-bromopyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncncc1Br
InChIInChI=1S/C7H7BrN2O2/c1-2-12-7(11)6-5(8)3-9-4-10-6/h3-4H,2H2,1H3
InChIKeyGHOKOMYFAWORIY-UHFFFAOYSA-N
MW231.05 g/mol
LogP1.42
Rot. Bonds2

About ethyl 5-bromopyrimidine-4-carboxylate

ethyl 5-bromopyrimidine-4-carboxylate (PubChem CID 21329195) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is ethyl 5-bromopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromopyrimidine-4-carboxylate
PubChem CID21329195
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Nameethyl 5-bromopyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncncc1Br
InChIInChI=1S/C7H7BrN2O2/c1-2-12-7(11)6-5(8)3-9-4-10-6/h3-4H,2H2,1H3
InChIKeyGHOKOMYFAWORIY-UHFFFAOYSA-N
XLogP1.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-2-(methylthio)pyrimidine-4-carboxylic Acid
CID 291786
4,5-Diethyl pyrimidine-4,5-dicarboxylate
CID 13000769
Methyl pyrimidine-4-carboxylate
CID 254248
5-Bromo-2-methylpyrimidine-4-carboxylic acid
CID 256210
Ethyl pyrimidine-4-carboxylate
CID 13639438
5-Bromo-2-(propan-2-yl)pyrimidine-4-carboxylic acid
CID 67299898
Ethyl 2-amino-5-methylpyrimidine-4-carboxylate
CID 91663005
Methyl 2-methoxypyrimidine-4-carboxylate
CID 12570284
Methyl 2-methylpyrimidine-4-carboxylate
CID 12946332
Methyl 2-fluoropyrimidine-4-carboxylate
CID 19868782
Ethyl 5-chloropyrimidine-4-carboxylate
CID 21329182
5-Bromopyrimidine-4-carboxylic acid
CID 21329200

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromopyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-bromopyrimidine-4-carboxylate (CID 21329195) is ethyl 5-bromopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-bromopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-bromopyrimidine-4-carboxylate is CCOC(=O)c1ncncc1Br.
What is the InChIKey of ethyl 5-bromopyrimidine-4-carboxylate?
The InChIKey is GHOKOMYFAWORIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c1-2-12-7(11)6-5(8)3-9-4-10-6/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-bromopyrimidine-4-carboxylate?
ethyl 5-bromopyrimidine-4-carboxylate has a molecular weight of 231.05 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromopyrimidine-4-carboxylate is sourced from PubChem (CID 21329195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).