1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H5Cl4F7N4O3 — CID 12056483

About 1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 12056483) has the molecular formula C17H5Cl4F7N4O3 and a molecular weight of 588.05 g/mol. Its IUPAC name is 1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
• PubChem CID: 12056483
• Molecular Formula: C17H5Cl4F7N4O3
• Molecular Weight: 588.05 g/mol
• Exact Mass: 585.90
• IUPAC Name: 1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
• SMILES: Nn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3nc(Cl)c(Cl)c(C(F)(F)F)c3Cl)c(Cl)cc2F)c1=O
• InChI: InChI=1S/C17H5Cl4F7N4O3/c18-4-1-5(22)6(31-9(33)3-8(16(23,24)25)32(29)15(31)34)2-7(4)35-14-12(20)10(17(26,27)28)11(19)13(21)30-14/h1-3H,29H2
• InChIKey: GCORAFVNLQYMJB-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 92.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.05
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?

The IUPAC name of 1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 12056483) is 1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?

The canonical SMILES for 1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Nn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3nc(Cl)c(Cl)c(C(F)(F)F)c3Cl)c(Cl)cc2F)c1=O.

What is the InChIKey of 1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?

The InChIKey is GCORAFVNLQYMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H5Cl4F7N4O3/c18-4-1-5(22)6(31-9(33)3-8(16(23,24)25)32(29)15(31)34)2-7(4)35-14-12(20)10(17(26,27)28)11(19)13(21)30-14/h1-3H,29H2.

What are the key properties of 1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?

1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 588.05 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 12056483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).