3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C19H16ClF4N3O4 — CID 145100274

IUPAC3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCC(=O)C1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H16ClF4N3O4/c1-4-15(28)18(2)8-12(25-31-18)9-5-13(11(21)6-10(9)20)27-16(29)7-14(19(22,23)24)26(3)17(27)30/h5-7H,4,8H2,1-3H3
InChIKeyWNWRGQLFOAMTRJ-UHFFFAOYSA-N
MW461.80 g/mol
LogP3.21
Rot. Bonds4

About 3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 145100274) has the molecular formula C19H16ClF4N3O4 and a molecular weight of 461.80 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID145100274
Molecular FormulaC19H16ClF4N3O4
Molecular Weight461.80 g/mol
Exact Mass461.08
IUPAC Name3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCC(=O)C1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H16ClF4N3O4/c1-4-15(28)18(2)8-12(25-31-18)9-5-13(11(21)6-10(9)20)27-16(29)7-14(19(22,23)24)26(3)17(27)30/h5-7H,4,8H2,1-3H3
InChIKeyWNWRGQLFOAMTRJ-UHFFFAOYSA-N
XLogP3.21
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.80
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 145100274) is 3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CCC(=O)C1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)=NO1.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is WNWRGQLFOAMTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N3O4/c1-4-15(28)18(2)8-12(25-31-18)9-5-13(11(21)6-10(9)20)27-16(29)7-14(19(22,23)24)26(3)17(27)30/h5-7H,4,8H2,1-3H3.
What are the key properties of 3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 461.80 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 145100274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).