4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile

C17H13FN4OS — CID 33358983

IUPAC4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCc2coc(-c3cccc(F)c3)n2)n1
InChIInChI=1S/C17H13FN4OS/c1-10-15(7-19)17(21-11(2)20-10)24-9-14-8-23-16(22-14)12-4-3-5-13(18)6-12/h3-6,8H,9H2,1-2H3
InChIKeyFGVWWZNBRUKGEK-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.05
Rot. Bonds4

About 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile

4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile (PubChem CID 33358983) has the molecular formula C17H13FN4OS and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
PubChem CID33358983
Molecular FormulaC17H13FN4OS
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCc2coc(-c3cccc(F)c3)n2)n1
InChIInChI=1S/C17H13FN4OS/c1-10-15(7-19)17(21-11(2)20-10)24-9-14-8-23-16(22-14)12-4-3-5-13(18)6-12/h3-6,8H,9H2,1-2H3
InChIKeyFGVWWZNBRUKGEK-UHFFFAOYSA-N
XLogP4.05
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile (CID 33358983) is 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile is Cc1nc(C)c(C#N)c(SCc2coc(-c3cccc(F)c3)n2)n1.
What is the InChIKey of 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The InChIKey is FGVWWZNBRUKGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4OS/c1-10-15(7-19)17(21-11(2)20-10)24-9-14-8-23-16(22-14)12-4-3-5-13(18)6-12/h3-6,8H,9H2,1-2H3.
What are the key properties of 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile has a molecular weight of 340.38 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile is sourced from PubChem (CID 33358983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).