6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

C23H20FN5O4S — CID 24561946

IUPAC6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H20FN5O4S/c1-2-28-21(31)18(19(25)29(23(28)32)12-14-6-4-3-5-7-14)17(30)13-34-22-27-26-20(33-22)15-8-10-16(24)11-9-15/h3-11H,2,12-13,25H2,1H3
InChIKeyXMLGEWRMMHFNBH-UHFFFAOYSA-N
MW481.51 g/mol
LogP2.82
Rot. Bonds8

About 6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 24561946) has the molecular formula C23H20FN5O4S and a molecular weight of 481.51 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
PubChem CID24561946
Molecular FormulaC23H20FN5O4S
Molecular Weight481.51 g/mol
Exact Mass481.12
IUPAC Name6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H20FN5O4S/c1-2-28-21(31)18(19(25)29(23(28)32)12-14-6-4-3-5-7-14)17(30)13-34-22-27-26-20(33-22)15-8-10-16(24)11-9-15/h3-11H,2,12-13,25H2,1H3
InChIKeyXMLGEWRMMHFNBH-UHFFFAOYSA-N
XLogP2.82
TPSA126.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 24561946) is 6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The InChIKey is XMLGEWRMMHFNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O4S/c1-2-28-21(31)18(19(25)29(23(28)32)12-14-6-4-3-5-7-14)17(30)13-34-22-27-26-20(33-22)15-8-10-16(24)11-9-15/h3-11H,2,12-13,25H2,1H3.
What are the key properties of 6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 481.51 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 24561946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).