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

C24H27FN2O3 — CID 52937852

IUPAC6-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)n(CCCCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIInChI=1S/C24H27FN2O3/c1-17(2)22-21(16-19-9-4-3-5-10-19)26(24(29)27(30)23(22)28)15-7-6-8-18-11-13-20(25)14-12-18/h3-5,9-14,17,30H,6-8,15-16H2,1-2H3
InChIKeyKEVKLJQNXVKLKD-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.12
Rot. Bonds8

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

6-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 52937852) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 6-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID52937852
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name6-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)n(CCCCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIInChI=1S/C24H27FN2O3/c1-17(2)22-21(16-19-9-4-3-5-10-19)26(24(29)27(30)23(22)28)15-7-6-8-18-11-13-20(25)14-12-18/h3-5,9-14,17,30H,6-8,15-16H2,1-2H3
InChIKeyKEVKLJQNXVKLKD-UHFFFAOYSA-N
XLogP4.12
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione (CID 52937852) is 6-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione is CC(C)c1c(Cc2ccccc2)n(CCCCc2ccc(F)cc2)c(=O)n(O)c1=O.
What is the InChIKey of 6-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is KEVKLJQNXVKLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-17(2)22-21(16-19-9-4-3-5-10-19)26(24(29)27(30)23(22)28)15-7-6-8-18-11-13-20(25)14-12-18/h3-5,9-14,17,30H,6-8,15-16H2,1-2H3.
What are the key properties of 6-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione?
6-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 410.49 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-[4-(4-fluorophenyl)butyl]-3-hydroxy-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 52937852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).