1-amino-3-[4-chloro-5-[(3-ethylsulfonyl-2-pyridinyl)oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

C18H13ClF4N4O5S — CID 15484197

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

1-amino-3-[4-chloro-5-[(3-ethylsulfonyl-2-pyridinyl)oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15484197) has the molecular formula C18H13ClF4N4O5S and a molecular weight of 508.84 g/mol. Its IUPAC name is 1-amino-3-[4-chloro-5-[(3-ethylsulfonyl-2-pyridinyl)oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-amino-3-[4-chloro-5-[(3-ethylsulfonyl-2-pyridinyl)oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
• PubChem CID: 15484197
• Molecular Formula: C18H13ClF4N4O5S
• Molecular Weight: 508.84 g/mol
• Exact Mass: 508.02
• IUPAC Name: 1-amino-3-[4-chloro-5-[(3-ethylsulfonyl-2-pyridinyl)oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
• SMILES: CCS(=O)(=O)c1cccnc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Cl
• InChI: InChI=1S/C18H13ClF4N4O5S/c1-2-33(30,31)13-4-3-5-25-16(13)32-12-7-11(10(20)6-9(12)19)26-15(28)8-14(18(21,22)23)27(24)17(26)29/h3-8H,2,24H2,1H3
• InChIKey: QYYLYGMWVLVRFO-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 126.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.84
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-amino-3-[4-chloro-5-[(3-ethylsulfonyl-2-pyridinyl)oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15484197) is 1-amino-3-[4-chloro-5-[(3-ethylsulfonyl-2-pyridinyl)oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

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

The canonical SMILES for 1-amino-3-[4-chloro-5-[(3-ethylsulfonyl-2-pyridinyl)oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is CCS(=O)(=O)c1cccnc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Cl.

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

The InChIKey is QYYLYGMWVLVRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N4O5S/c1-2-33(30,31)13-4-3-5-25-16(13)32-12-7-11(10(20)6-9(12)19)26-15(28)8-14(18(21,22)23)27(24)17(26)29/h3-8H,2,24H2,1H3.

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

1-amino-3-[4-chloro-5-[(3-ethylsulfonyl-2-pyridinyl)oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 508.84 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-[4-chloro-5-[(3-ethylsulfonyl-2-pyridinyl)oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15484197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).