ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate

C19H17FN2O3 — CID 3756737

IUPACethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3/c1-2-25-19(24)15-16(12-8-10-14(20)11-9-12)21-17(22-18(15)23)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3,(H,21,22,23)
InChIKeyIAOZEBYUWKLMDE-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.62
Rot. Bonds4

About ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3756737) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3756737
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Nameethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3/c1-2-25-19(24)15-16(12-8-10-14(20)11-9-12)21-17(22-18(15)23)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3,(H,21,22,23)
InChIKeyIAOZEBYUWKLMDE-UHFFFAOYSA-N
XLogP2.62
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 3756737) is ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IAOZEBYUWKLMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-2-25-19(24)15-16(12-8-10-14(20)11-9-12)21-17(22-18(15)23)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3,(H,21,22,23).
What are the key properties of ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 340.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3756737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).