(2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate

C20H12N2O4 — CID 5273944

IUPAC(2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate
SMILESC#Cc1cnc(OC(=O)c2ccccc2)nc1OC(=O)c1ccccc1
InChIInChI=1S/C20H12N2O4/c1-2-14-13-21-20(26-19(24)16-11-7-4-8-12-16)22-17(14)25-18(23)15-9-5-3-6-10-15/h1,3-13H
InChIKeyRQPLHIXVJQMWEK-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.90
Rot. Bonds4

About (2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate

(2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate (PubChem CID 5273944) has the molecular formula C20H12N2O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is (2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate
PubChem CID5273944
Molecular FormulaC20H12N2O4
Molecular Weight344.33 g/mol
Exact Mass344.08
IUPAC Name(2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate
SMILESC#Cc1cnc(OC(=O)c2ccccc2)nc1OC(=O)c1ccccc1
InChIInChI=1S/C20H12N2O4/c1-2-14-13-21-20(26-19(24)16-11-7-4-8-12-16)22-17(14)25-18(23)15-9-5-3-6-10-15/h1,3-13H
InChIKeyRQPLHIXVJQMWEK-UHFFFAOYSA-N
XLogP2.90
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate?
The IUPAC name of (2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate (CID 5273944) is (2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate.
What is the SMILES notation for (2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate?
The canonical SMILES for (2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate is C#Cc1cnc(OC(=O)c2ccccc2)nc1OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate?
The InChIKey is RQPLHIXVJQMWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4/c1-2-14-13-21-20(26-19(24)16-11-7-4-8-12-16)22-17(14)25-18(23)15-9-5-3-6-10-15/h1,3-13H.
What are the key properties of (2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate?
(2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate has a molecular weight of 344.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate is sourced from PubChem (CID 5273944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).