6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

C22H23FN2O4 — CID 52936321

IUPAC6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccc(F)cc2)n(COCc2ccccc2)c(=O)n(O)c1=O
InChIInChI=1S/C22H23FN2O4/c1-15(2)20-19(12-16-8-10-18(23)11-9-16)24(22(27)25(28)21(20)26)14-29-13-17-6-4-3-5-7-17/h3-11,15,28H,12-14H2,1-2H3
InChIKeyMCCBYLCFYIOQSC-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.27
Rot. Bonds7

About 6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 52936321) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID52936321
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccc(F)cc2)n(COCc2ccccc2)c(=O)n(O)c1=O
InChIInChI=1S/C22H23FN2O4/c1-15(2)20-19(12-16-8-10-18(23)11-9-16)24(22(27)25(28)21(20)26)14-29-13-17-6-4-3-5-7-17/h3-11,15,28H,12-14H2,1-2H3
InChIKeyMCCBYLCFYIOQSC-UHFFFAOYSA-N
XLogP3.27
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 52936321) is 6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is CC(C)c1c(Cc2ccc(F)cc2)n(COCc2ccccc2)c(=O)n(O)c1=O.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is MCCBYLCFYIOQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-15(2)20-19(12-16-8-10-18(23)11-9-16)24(22(27)25(28)21(20)26)14-29-13-17-6-4-3-5-7-17/h3-11,15,28H,12-14H2,1-2H3.
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 398.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-hydroxy-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 52936321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).