ethyl 4-pyrimidin-5-ylbenzoate

C13H12N2O2 — CID 12946641

IUPACethyl 4-pyrimidin-5-ylbenzoate
SMILESCCOC(=O)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)11-5-3-10(4-6-11)12-7-14-9-15-8-12/h3-9H,2H2,1H3
InChIKeyJLVURWFSACDGNK-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.32
Rot. Bonds3

About ethyl 4-pyrimidin-5-ylbenzoate

ethyl 4-pyrimidin-5-ylbenzoate (PubChem CID 12946641) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 4-pyrimidin-5-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-pyrimidin-5-ylbenzoate
PubChem CID12946641
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Nameethyl 4-pyrimidin-5-ylbenzoate
SMILESCCOC(=O)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)11-5-3-10(4-6-11)12-7-14-9-15-8-12/h3-9H,2H2,1H3
InChIKeyJLVURWFSACDGNK-UHFFFAOYSA-N
XLogP2.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyrimidin-5-ylbenzoate?
The IUPAC name of ethyl 4-pyrimidin-5-ylbenzoate (CID 12946641) is ethyl 4-pyrimidin-5-ylbenzoate.
What is the SMILES notation for ethyl 4-pyrimidin-5-ylbenzoate?
The canonical SMILES for ethyl 4-pyrimidin-5-ylbenzoate is CCOC(=O)c1ccc(-c2cncnc2)cc1.
What is the InChIKey of ethyl 4-pyrimidin-5-ylbenzoate?
The InChIKey is JLVURWFSACDGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-17-13(16)11-5-3-10(4-6-11)12-7-14-9-15-8-12/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-pyrimidin-5-ylbenzoate?
ethyl 4-pyrimidin-5-ylbenzoate has a molecular weight of 228.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyrimidin-5-ylbenzoate is sourced from PubChem (CID 12946641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).