ethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate

C20H15FN2O3 — CID 102521229

IUPACethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)ncc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H15FN2O3/c1-2-26-20(25)17-16(18(24)13-8-10-15(21)11-9-13)12-22-19(23-17)14-6-4-3-5-7-14/h3-12H,2H2,1H3
InChIKeyXQFOCINQHHTDMQ-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.69
Rot. Bonds5

About ethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate

ethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate (PubChem CID 102521229) has the molecular formula C20H15FN2O3 and a molecular weight of 350.35 g/mol. Its IUPAC name is ethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate
PubChem CID102521229
Molecular FormulaC20H15FN2O3
Molecular Weight350.35 g/mol
Exact Mass350.11
IUPAC Nameethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)ncc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H15FN2O3/c1-2-26-20(25)17-16(18(24)13-8-10-15(21)11-9-13)12-22-19(23-17)14-6-4-3-5-7-14/h3-12H,2H2,1H3
InChIKeyXQFOCINQHHTDMQ-UHFFFAOYSA-N
XLogP3.69
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate (CID 102521229) is ethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2ccccc2)ncc1C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate?
The InChIKey is XQFOCINQHHTDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3/c1-2-26-20(25)17-16(18(24)13-8-10-15(21)11-9-13)12-22-19(23-17)14-6-4-3-5-7-14/h3-12H,2H2,1H3.
What are the key properties of ethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate?
ethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate has a molecular weight of 350.35 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorobenzoyl)-2-phenylpyrimidine-4-carboxylate is sourced from PubChem (CID 102521229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).