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

C17H11Cl2F4N3O4 — CID 140893805

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

3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carbonyl chloride (PubChem CID 140893805) has the molecular formula C17H11Cl2F4N3O4 and a molecular weight of 468.19 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-oxazole-5-carbonyl chloride.

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-oxazole-5-carbonyl chloride
• PubChem CID: 140893805
• Molecular Formula: C17H11Cl2F4N3O4
• Molecular Weight: 468.19 g/mol
• Exact Mass: 467.01
• IUPAC Name: 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carbonyl chloride
• SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C3=NOC(C)(C(=O)Cl)C3)c(Cl)cc2F)c1=O
• InChI: InChI=1S/C17H11Cl2F4N3O4/c1-16(14(19)28)6-10(24-30-16)7-3-11(9(20)4-8(7)18)26-13(27)5-12(17(21,22)23)25(2)15(26)29/h3-5H,6H2,1-2H3
• InChIKey: ZXPVECCJGABCKF-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 82.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.19
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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-oxazole-5-carbonyl chloride?

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-oxazole-5-carbonyl chloride (CID 140893805) is 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carbonyl chloride.

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-oxazole-5-carbonyl chloride?

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-oxazole-5-carbonyl chloride is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C3=NOC(C)(C(=O)Cl)C3)c(Cl)cc2F)c1=O.

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-oxazole-5-carbonyl chloride?

The InChIKey is ZXPVECCJGABCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F4N3O4/c1-16(14(19)28)6-10(24-30-16)7-3-11(9(20)4-8(7)18)26-13(27)5-12(17(21,22)23)25(2)15(26)29/h3-5H,6H2,1-2H3.

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-oxazole-5-carbonyl chloride?

3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carbonyl chloride has a molecular weight of 468.19 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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-oxazole-5-carbonyl chloride is sourced from PubChem (CID 140893805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).