5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione

C16H14ClFN4O3S — CID 74925436

IUPAC5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione
SMILESCC1=NC(=O)N(C)C(=O)C1Cc1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C16H14ClFN4O3S/c1-8-9(14(23)22(2)15(24)19-8)6-13-20-21-16(25-13)26-7-10-11(17)4-3-5-12(10)18/h3-5,9H,6-7H2,1-2H3
InChIKeyVFRPDYQQFMWEFX-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.37
Rot. Bonds5

About 5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione

5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione (PubChem CID 74925436) has the molecular formula C16H14ClFN4O3S and a molecular weight of 396.83 g/mol. Its IUPAC name is 5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione
PubChem CID74925436
Molecular FormulaC16H14ClFN4O3S
Molecular Weight396.83 g/mol
Exact Mass396.05
IUPAC Name5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione
SMILESCC1=NC(=O)N(C)C(=O)C1Cc1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C16H14ClFN4O3S/c1-8-9(14(23)22(2)15(24)19-8)6-13-20-21-16(25-13)26-7-10-11(17)4-3-5-12(10)18/h3-5,9H,6-7H2,1-2H3
InChIKeyVFRPDYQQFMWEFX-UHFFFAOYSA-N
XLogP3.37
TPSA88.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione (CID 74925436) is 5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione is CC1=NC(=O)N(C)C(=O)C1Cc1nnc(SCc2c(F)cccc2Cl)o1.
What is the InChIKey of 5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione?
The InChIKey is VFRPDYQQFMWEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O3S/c1-8-9(14(23)22(2)15(24)19-8)6-13-20-21-16(25-13)26-7-10-11(17)4-3-5-12(10)18/h3-5,9H,6-7H2,1-2H3.
What are the key properties of 5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione?
5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione has a molecular weight of 396.83 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione is sourced from PubChem (CID 74925436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).