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

C23H25FN2O3 — CID 52937851

IUPAC6-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)n(CCCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIInChI=1S/C23H25FN2O3/c1-16(2)21-20(15-18-7-4-3-5-8-18)25(23(28)26(29)22(21)27)14-6-9-17-10-12-19(24)13-11-17/h3-5,7-8,10-13,16,29H,6,9,14-15H2,1-2H3
InChIKeySEFURGDSFUQZOB-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.73
Rot. Bonds7

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

6-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 52937851) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 6-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID52937851
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name6-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)n(CCCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIInChI=1S/C23H25FN2O3/c1-16(2)21-20(15-18-7-4-3-5-8-18)25(23(28)26(29)22(21)27)14-6-9-17-10-12-19(24)13-11-17/h3-5,7-8,10-13,16,29H,6,9,14-15H2,1-2H3
InChIKeySEFURGDSFUQZOB-UHFFFAOYSA-N
XLogP3.73
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione (CID 52937851) is 6-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione is CC(C)c1c(Cc2ccccc2)n(CCCc2ccc(F)cc2)c(=O)n(O)c1=O.
What is the InChIKey of 6-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is SEFURGDSFUQZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-16(2)21-20(15-18-7-4-3-5-8-18)25(23(28)26(29)22(21)27)14-6-9-17-10-12-19(24)13-11-17/h3-5,7-8,10-13,16,29H,6,9,14-15H2,1-2H3.
What are the key properties of 6-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione?
6-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 396.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-[3-(4-fluorophenyl)propyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 52937851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).