[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate

C19H16ClF4N3O5 — CID 145100290

IUPAC[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H16ClF4N3O5/c1-9(28)31-8-18(2)7-13(25-32-18)10-4-14(12(21)5-11(10)20)27-16(29)6-15(19(22,23)24)26(3)17(27)30/h4-6H,7-8H2,1-3H3
InChIKeyMSURURHPSHVZCP-UHFFFAOYSA-N
MW477.80 g/mol
LogP2.79
Rot. Bonds4

About [3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate

[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate (PubChem CID 145100290) has the molecular formula C19H16ClF4N3O5 and a molecular weight of 477.80 g/mol. Its IUPAC name is [3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
PubChem CID145100290
Molecular FormulaC19H16ClF4N3O5
Molecular Weight477.80 g/mol
Exact Mass477.07
IUPAC Name[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H16ClF4N3O5/c1-9(28)31-8-18(2)7-13(25-32-18)10-4-14(12(21)5-11(10)20)27-16(29)6-15(19(22,23)24)26(3)17(27)30/h4-6H,7-8H2,1-3H3
InChIKeyMSURURHPSHVZCP-UHFFFAOYSA-N
XLogP2.79
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.80
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The IUPAC name of [3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate (CID 145100290) is [3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate.
What is the SMILES notation for [3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The canonical SMILES for [3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate is CC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)=NO1.
What is the InChIKey of [3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The InChIKey is MSURURHPSHVZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N3O5/c1-9(28)31-8-18(2)7-13(25-32-18)10-4-14(12(21)5-11(10)20)27-16(29)6-15(19(22,23)24)26(3)17(27)30/h4-6H,7-8H2,1-3H3.
What are the key properties of [3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate has a molecular weight of 477.80 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate is sourced from PubChem (CID 145100290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).