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

C21H23FN6O7S — CID 57402035

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] methanesulfonate
SMILESCc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(OS(C)(=O)=O)c(=O)n2C)o1
InChIInChI=1S/C21H23FN6O7S/c1-11-26-27-18(34-11)17(30)25-21(2,3)20-24-14(15(19(31)28(20)4)35-36(5,32)33)16(29)23-10-12-6-8-13(22)9-7-12/h6-9H,10H2,1-5H3,(H,23,29)(H,25,30)
InChIKeyQWQOPFLDMVRJDW-UHFFFAOYSA-N
MW522.52 g/mol
LogP0.54
Rot. Bonds8

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] methanesulfonate

[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] methanesulfonate (PubChem CID 57402035) has the molecular formula C21H23FN6O7S and a molecular weight of 522.52 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] methanesulfonate.

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] methanesulfonate
PubChem CID57402035
Molecular FormulaC21H23FN6O7S
Molecular Weight522.52 g/mol
Exact Mass522.13
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] methanesulfonate
SMILESCc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(OS(C)(=O)=O)c(=O)n2C)o1
InChIInChI=1S/C21H23FN6O7S/c1-11-26-27-18(34-11)17(30)25-21(2,3)20-24-14(15(19(31)28(20)4)35-36(5,32)33)16(29)23-10-12-6-8-13(22)9-7-12/h6-9H,10H2,1-5H3,(H,23,29)(H,25,30)
InChIKeyQWQOPFLDMVRJDW-UHFFFAOYSA-N
XLogP0.54
TPSA175.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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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] methanesulfonate?
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] methanesulfonate (CID 57402035) 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] methanesulfonate.
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] methanesulfonate?
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] methanesulfonate is Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(OS(C)(=O)=O)c(=O)n2C)o1.
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] methanesulfonate?
The InChIKey is QWQOPFLDMVRJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O7S/c1-11-26-27-18(34-11)17(30)25-21(2,3)20-24-14(15(19(31)28(20)4)35-36(5,32)33)16(29)23-10-12-6-8-13(22)9-7-12/h6-9H,10H2,1-5H3,(H,23,29)(H,25,30).
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] methanesulfonate?
[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] methanesulfonate has a molecular weight of 522.52 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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] methanesulfonate is sourced from PubChem (CID 57402035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).