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

C24H27FN2O2 — CID 52937849

IUPAC6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)n(CCCCc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H27FN2O2/c1-17(2)22-21(16-19-9-4-3-5-10-19)27(24(29)26-23(22)28)15-7-6-8-18-11-13-20(25)14-12-18/h3-5,9-14,17H,6-8,15-16H2,1-2H3,(H,26,28,29)
InChIKeyDKGGDBPJOXTMPT-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.41
Rot. Bonds8

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

6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 52937849) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID52937849
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)n(CCCCc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H27FN2O2/c1-17(2)22-21(16-19-9-4-3-5-10-19)27(24(29)26-23(22)28)15-7-6-8-18-11-13-20(25)14-12-18/h3-5,9-14,17H,6-8,15-16H2,1-2H3,(H,26,28,29)
InChIKeyDKGGDBPJOXTMPT-UHFFFAOYSA-N
XLogP4.41
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-6-(naphthalen-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 142656474
6-benzyl-5-ethyl-1-pentylpyrimidine-2,4-dione
CID 142656446
6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 24884730
6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione
CID 142656419
6-[(3,5-dimethylphenyl)methyl]-1-(3-phenylprop-2-enyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 54541334
[(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate
CID 11698348
6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 11244192
1-(ethoxymethyl)-5-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 24776874
2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione
CID 73295702
6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 142656467
5-(4-fluorophenyl)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]pentanamide
CID 110617564
1,6-dibenzyl-5-bromopyrimidine-2,4-dione
CID 71724756

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione (CID 52937849) is 6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione is CC(C)c1c(Cc2ccccc2)n(CCCCc2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is DKGGDBPJOXTMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-17(2)22-21(16-19-9-4-3-5-10-19)27(24(29)26-23(22)28)15-7-6-8-18-11-13-20(25)14-12-18/h3-5,9-14,17H,6-8,15-16H2,1-2H3,(H,26,28,29).
What are the key properties of 6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione?
6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 394.49 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 52937849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).