[5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate

C17H14Cl2F3N6O5+ — CID 87261328

About [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate

[5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate (PubChem CID 87261328) has the molecular formula C17H14Cl2F3N6O5+ and a molecular weight of 510.24 g/mol. Its IUPAC name is [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate.

Molecular Properties

• Compound Name: [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate
• PubChem CID: 87261328
• Molecular Formula: C17H14Cl2F3N6O5+
• Molecular Weight: 510.24 g/mol
• Exact Mass: 509.03
• IUPAC Name: [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate
• SMILES: CC(=O)O[N+]1(C)N=NC(COc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(Cl)cc2Cl)=N1
• InChI: InChI=1S/C17H14Cl2F3N6O5/c1-8(29)33-28(3)24-14(23-25-28)7-32-12-5-11(9(18)4-10(12)19)27-15(30)6-13(17(20,21)22)26(2)16(27)31/h4-6H,7H2,1-3H3/q+1
• InChIKey: MHDIQZUACVTYLP-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 116.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.24
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate?

The IUPAC name of [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate (CID 87261328) is [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate.

What is the SMILES notation for [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate?

The canonical SMILES for [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate is CC(=O)O[N+]1(C)N=NC(COc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(Cl)cc2Cl)=N1.

What is the InChIKey of [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate?

The InChIKey is MHDIQZUACVTYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3N6O5/c1-8(29)33-28(3)24-14(23-25-28)7-32-12-5-11(9(18)4-10(12)19)27-15(30)6-13(17(20,21)22)26(2)16(27)31/h4-6H,7H2,1-3H3/q+1.

What are the key properties of [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate?

[5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate has a molecular weight of 510.24 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate is sourced from PubChem (CID 87261328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).