[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate

C22H23FN6O6 — CID 57403777

IUPAC[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)NCc2ccc(F)cc2)nc(C(C)(C)NC(=O)c2nnc(C)o2)n(C)c1=O
InChIInChI=1S/C22H23FN6O6/c1-11-27-28-19(34-11)18(32)26-22(3,4)21-25-15(16(35-12(2)30)20(33)29(21)5)17(31)24-10-13-6-8-14(23)9-7-13/h6-9H,10H2,1-5H3,(H,24,31)(H,26,32)
InChIKeyFPPACURTSWUOJE-UHFFFAOYSA-N
MW486.46 g/mol
LogP1.13
Rot. Bonds7

About [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate

[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate (PubChem CID 57403777) has the molecular formula C22H23FN6O6 and a molecular weight of 486.46 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate
PubChem CID57403777
Molecular FormulaC22H23FN6O6
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)NCc2ccc(F)cc2)nc(C(C)(C)NC(=O)c2nnc(C)o2)n(C)c1=O
InChIInChI=1S/C22H23FN6O6/c1-11-27-28-19(34-11)18(32)26-22(3,4)21-25-15(16(35-12(2)30)20(33)29(21)5)17(31)24-10-13-6-8-14(23)9-7-13/h6-9H,10H2,1-5H3,(H,24,31)(H,26,32)
InChIKeyFPPACURTSWUOJE-UHFFFAOYSA-N
XLogP1.13
TPSA158.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate?
The IUPAC name of [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate (CID 57403777) is [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate.
What is the SMILES notation for [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate?
The canonical SMILES for [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate is CC(=O)Oc1c(C(=O)NCc2ccc(F)cc2)nc(C(C)(C)NC(=O)c2nnc(C)o2)n(C)c1=O.
What is the InChIKey of [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate?
The InChIKey is FPPACURTSWUOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O6/c1-11-27-28-19(34-11)18(32)26-22(3,4)21-25-15(16(35-12(2)30)20(33)29(21)5)17(31)24-10-13-6-8-14(23)9-7-13/h6-9H,10H2,1-5H3,(H,24,31)(H,26,32).
What are the key properties of [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate?
[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate has a molecular weight of 486.46 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] acetate is sourced from PubChem (CID 57403777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).