2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one

C26H26FN3O4 — CID 58136261

IUPAC2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one
SMILESC[C@@H]1C[C@@H](c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n2C)N(C(=O)c2ccccc2)C1
InChIInChI=1S/C26H26FN3O4/c1-16-14-20(30(15-16)25(33)18-6-4-3-5-7-18)24-28-22(23(32)26(34)29(24)2)21(31)13-10-17-8-11-19(27)12-9-17/h3-9,11-12,16,20,32H,10,13-15H2,1-2H3/t16-,20+/m1/s1
InChIKeyDBGRGSMFPZFJOU-UZLBHIALSA-N
MW463.51 g/mol
LogP3.66
Rot. Bonds6

About 2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one

2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one (PubChem CID 58136261) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one
PubChem CID58136261
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one
SMILESC[C@@H]1C[C@@H](c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n2C)N(C(=O)c2ccccc2)C1
InChIInChI=1S/C26H26FN3O4/c1-16-14-20(30(15-16)25(33)18-6-4-3-5-7-18)24-28-22(23(32)26(34)29(24)2)21(31)13-10-17-8-11-19(27)12-9-17/h3-9,11-12,16,20,32H,10,13-15H2,1-2H3/t16-,20+/m1/s1
InChIKeyDBGRGSMFPZFJOU-UZLBHIALSA-N
XLogP3.66
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one?
The IUPAC name of 2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one (CID 58136261) is 2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one is C[C@@H]1C[C@@H](c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n2C)N(C(=O)c2ccccc2)C1.
What is the InChIKey of 2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one?
The InChIKey is DBGRGSMFPZFJOU-UZLBHIALSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-16-14-20(30(15-16)25(33)18-6-4-3-5-7-18)24-28-22(23(32)26(34)29(24)2)21(31)13-10-17-8-11-19(27)12-9-17/h3-9,11-12,16,20,32H,10,13-15H2,1-2H3/t16-,20+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one?
2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one has a molecular weight of 463.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-benzoyl-4-methylpyrrolidin-2-yl]-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one is sourced from PubChem (CID 58136261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).