[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate

C19H18ClF4N3O4 — CID 19702764

About [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate

[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate (PubChem CID 19702764) has the molecular formula C19H18ClF4N3O4 and a molecular weight of 463.82 g/mol. Its IUPAC name is [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate
• PubChem CID: 19702764
• Molecular Formula: C19H18ClF4N3O4
• Molecular Weight: 463.82 g/mol
• Exact Mass: 463.09
• IUPAC Name: [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate
• SMILES: C=C(C)Cc1c(OC(=O)N(C)C)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
• InChI: InChI=1S/C19H18ClF4N3O4/c1-9(2)6-10-15(12(21)7-11(20)16(10)31-18(30)25(3)4)27-14(28)8-13(19(22,23)24)26(5)17(27)29/h7-8H,1,6H2,2-5H3
• InChIKey: YDZBBLKXUOIFOW-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 73.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.82
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate?

The IUPAC name of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate (CID 19702764) is [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate.

What is the SMILES notation for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate?

The canonical SMILES for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate is C=C(C)Cc1c(OC(=O)N(C)C)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O.

What is the InChIKey of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate?

The InChIKey is YDZBBLKXUOIFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N3O4/c1-9(2)6-10-15(12(21)7-11(20)16(10)31-18(30)25(3)4)27-14(28)8-13(19(22,23)24)26(5)17(27)29/h7-8H,1,6H2,2-5H3.

What are the key properties of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate?

[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate has a molecular weight of 463.82 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 19702764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).