methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H19FN2O5 — CID 110845813

IUPACmethyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccc(OC(=O)c3ccc(F)cc3)cc2)NC(=O)N1
InChIInChI=1S/C21H19FN2O5/c1-3-16-17(20(26)28-2)18(24-21(27)23-16)12-6-10-15(11-7-12)29-19(25)13-4-8-14(22)9-5-13/h4-11,18H,3H2,1-2H3,(H2,23,24,27)
InChIKeySKCIXEJDFWCEBQ-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.24
Rot. Bonds5

About methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845813) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845813
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Namemethyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccc(OC(=O)c3ccc(F)cc3)cc2)NC(=O)N1
InChIInChI=1S/C21H19FN2O5/c1-3-16-17(20(26)28-2)18(24-21(27)23-16)12-6-10-15(11-7-12)29-19(25)13-4-8-14(22)9-5-13/h4-11,18H,3H2,1-2H3,(H2,23,24,27)
InChIKeySKCIXEJDFWCEBQ-UHFFFAOYSA-N
XLogP3.24
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845813) is methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OC)C(c2ccc(OC(=O)c3ccc(F)cc3)cc2)NC(=O)N1.
What is the InChIKey of methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SKCIXEJDFWCEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-3-16-17(20(26)28-2)18(24-21(27)23-16)12-6-10-15(11-7-12)29-19(25)13-4-8-14(22)9-5-13/h4-11,18H,3H2,1-2H3,(H2,23,24,27).
What are the key properties of methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).