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

C23H23FN2O5 — CID 54587145

IUPAC6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIInChI=1S/C23H23FN2O5/c1-4-19-20(21(27)17-10-14(2)9-15(3)11-17)25(23(29)26(30)22(19)28)13-31-12-16-5-7-18(24)8-6-16/h5-11,30H,4,12-13H2,1-3H3
InChIKeyBFIHHAHRELSFNV-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.97
Rot. Bonds7

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

6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione (PubChem CID 54587145) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is 6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione
PubChem CID54587145
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIInChI=1S/C23H23FN2O5/c1-4-19-20(21(27)17-10-14(2)9-15(3)11-17)25(23(29)26(30)22(19)28)13-31-12-16-5-7-18(24)8-6-16/h5-11,30H,4,12-13H2,1-3H3
InChIKeyBFIHHAHRELSFNV-UHFFFAOYSA-N
XLogP2.97
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione (CID 54587145) is 6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione is CCc1c(C(=O)c2cc(C)cc(C)c2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O.
What is the InChIKey of 6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione?
The InChIKey is BFIHHAHRELSFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-4-19-20(21(27)17-10-14(2)9-15(3)11-17)25(23(29)26(30)22(19)28)13-31-12-16-5-7-18(24)8-6-16/h5-11,30H,4,12-13H2,1-3H3.
What are the key properties of 6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione?
6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione has a molecular weight of 426.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-fluorophenyl)methoxymethyl]-3-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 54587145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).