ethyl 2-bromo-4-methylpyrimidine-5-carboxylate

C8H9BrN2O2 — CID 83180811

IUPACethyl 2-bromo-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Br)nc1C
InChIInChI=1S/C8H9BrN2O2/c1-3-13-7(12)6-4-10-8(9)11-5(6)2/h4H,3H2,1-2H3
InChIKeyYBFOJUWCXCEMTI-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.72
Rot. Bonds2

About ethyl 2-bromo-4-methylpyrimidine-5-carboxylate

ethyl 2-bromo-4-methylpyrimidine-5-carboxylate (PubChem CID 83180811) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is ethyl 2-bromo-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4-methylpyrimidine-5-carboxylate
PubChem CID83180811
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Nameethyl 2-bromo-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Br)nc1C
InChIInChI=1S/C8H9BrN2O2/c1-3-13-7(12)6-4-10-8(9)11-5(6)2/h4H,3H2,1-2H3
InChIKeyYBFOJUWCXCEMTI-UHFFFAOYSA-N
XLogP1.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-bromo-4-methylpyrimidine-5-carboxylate (CID 83180811) is ethyl 2-bromo-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-bromo-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(Br)nc1C.
What is the InChIKey of ethyl 2-bromo-4-methylpyrimidine-5-carboxylate?
The InChIKey is YBFOJUWCXCEMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-3-13-7(12)6-4-10-8(9)11-5(6)2/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-4-methylpyrimidine-5-carboxylate?
ethyl 2-bromo-4-methylpyrimidine-5-carboxylate has a molecular weight of 245.08 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 83180811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).