4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile

C18H5ClF8N4O3 — CID 18402980

About 4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile

4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 18402980) has the molecular formula C18H5ClF8N4O3 and a molecular weight of 512.70 g/mol. Its IUPAC name is 4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile
• PubChem CID: 18402980
• Molecular Formula: C18H5ClF8N4O3
• Molecular Weight: 512.70 g/mol
• Exact Mass: 511.99
• IUPAC Name: 4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile
• SMILES: N#Cc1c(F)c(F)c(Oc2cc(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)c(F)cc2Cl)c(F)c1F
• InChI: InChI=1S/C18H5ClF8N4O3/c19-6-1-7(20)8(30-11(32)3-10(18(25,26)27)31(29)17(30)33)2-9(6)34-16-14(23)12(21)5(4-28)13(22)15(16)24/h1-3H,29H2
• InChIKey: VFSAEXWXDYLPMH-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 103.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile?

The IUPAC name of 4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile (CID 18402980) is 4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile.

What is the SMILES notation for 4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile?

The canonical SMILES for 4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile is N#Cc1c(F)c(F)c(Oc2cc(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)c(F)cc2Cl)c(F)c1F.

What is the InChIKey of 4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile?

The InChIKey is VFSAEXWXDYLPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H5ClF8N4O3/c19-6-1-7(20)8(30-11(32)3-10(18(25,26)27)31(29)17(30)33)2-9(6)34-16-14(23)12(21)5(4-28)13(22)15(16)24/h1-3H,29H2.

What are the key properties of 4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile?

4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 512.70 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 18402980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).