6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione

C22H21FN2O5 — CID 52918285

IUPAC6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2ccccc2)n(COCCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIInChI=1S/C22H21FN2O5/c1-2-18-19(20(26)16-6-4-3-5-7-16)24(22(28)25(29)21(18)27)14-30-13-12-15-8-10-17(23)11-9-15/h3-11,29H,2,12-14H2,1H3
InChIKeyNYHMPQYOHSPODN-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.40
Rot. Bonds8

About 6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione

6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione (PubChem CID 52918285) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is 6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione
PubChem CID52918285
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2ccccc2)n(COCCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIInChI=1S/C22H21FN2O5/c1-2-18-19(20(26)16-6-4-3-5-7-16)24(22(28)25(29)21(18)27)14-30-13-12-15-8-10-17(23)11-9-15/h3-11,29H,2,12-14H2,1H3
InChIKeyNYHMPQYOHSPODN-UHFFFAOYSA-N
XLogP2.40
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione?
The IUPAC name of 6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione (CID 52918285) is 6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione is CCc1c(C(=O)c2ccccc2)n(COCCc2ccc(F)cc2)c(=O)n(O)c1=O.
What is the InChIKey of 6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione?
The InChIKey is NYHMPQYOHSPODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-2-18-19(20(26)16-6-4-3-5-7-16)24(22(28)25(29)21(18)27)14-30-13-12-15-8-10-17(23)11-9-15/h3-11,29H,2,12-14H2,1H3.
What are the key properties of 6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione?
6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione has a molecular weight of 412.42 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-5-ethyl-1-[2-(4-fluorophenyl)ethoxymethyl]-3-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 52918285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).