1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one

C21H16ClFN4O2S — CID 177328805

IUPAC1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one
SMILESCSc1nc(=O)n(-c2nc(-c3cccc(C)n3)oc2-c2ccc(Cl)c(F)c2)cc1C
InChIInChI=1S/C21H16ClFN4O2S/c1-11-10-27(21(28)26-20(11)30-3)18-17(13-7-8-14(22)15(23)9-13)29-19(25-18)16-6-4-5-12(2)24-16/h4-10H,1-3H3
InChIKeySOQBRMIRMIVBFG-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.08
Rot. Bonds4

About 1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one

1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one (PubChem CID 177328805) has the molecular formula C21H16ClFN4O2S and a molecular weight of 442.90 g/mol. Its IUPAC name is 1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one.

Molecular Properties

Compound Name1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one
PubChem CID177328805
Molecular FormulaC21H16ClFN4O2S
Molecular Weight442.90 g/mol
Exact Mass442.07
IUPAC Name1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one
SMILESCSc1nc(=O)n(-c2nc(-c3cccc(C)n3)oc2-c2ccc(Cl)c(F)c2)cc1C
InChIInChI=1S/C21H16ClFN4O2S/c1-11-10-27(21(28)26-20(11)30-3)18-17(13-7-8-14(22)15(23)9-13)29-19(25-18)16-6-4-5-12(2)24-16/h4-10H,1-3H3
InChIKeySOQBRMIRMIVBFG-UHFFFAOYSA-N
XLogP5.08
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one?
The IUPAC name of 1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one (CID 177328805) is 1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one.
What is the SMILES notation for 1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one?
The canonical SMILES for 1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one is CSc1nc(=O)n(-c2nc(-c3cccc(C)n3)oc2-c2ccc(Cl)c(F)c2)cc1C.
What is the InChIKey of 1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one?
The InChIKey is SOQBRMIRMIVBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2S/c1-11-10-27(21(28)26-20(11)30-3)18-17(13-7-8-14(22)15(23)9-13)29-19(25-18)16-6-4-5-12(2)24-16/h4-10H,1-3H3.
What are the key properties of 1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one?
1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one has a molecular weight of 442.90 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one is sourced from PubChem (CID 177328805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).