2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate

C23H17F6N5O7 — CID 161170211

About 2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate

2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate (PubChem CID 161170211) has the molecular formula C23H17F6N5O7 and a molecular weight of 589.41 g/mol. Its IUPAC name is 2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate
• PubChem CID: 161170211
• Molecular Formula: C23H17F6N5O7
• Molecular Weight: 589.41 g/mol
• Exact Mass: 589.10
• IUPAC Name: 2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate
• SMILES: COC(=O)C(F)(F)F.COc1cc(Nc2ncc(C(=O)O)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C20H14F3N5O5.C3H3F3O2/c1-32-12-5-9(20(21,22)23)4-11(6-12)26-18-24-8-13(17(29)30)16(28-18)25-10-2-3-15-14(7-10)27-19(31)33-15;1-8-2(7)3(4,5)6/h2-8H,1H3,(H,27,31)(H,29,30)(H2,24,25,26,28);1H3
• InChIKey: URBRJWZCJZCENQ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 168.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.41
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate?

The IUPAC name of 2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate (CID 161170211) is 2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate?

The canonical SMILES for 2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate is COC(=O)C(F)(F)F.COc1cc(Nc2ncc(C(=O)O)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate?

The InChIKey is URBRJWZCJZCENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O5.C3H3F3O2/c1-32-12-5-9(20(21,22)23)4-11(6-12)26-18-24-8-13(17(29)30)16(28-18)25-10-2-3-15-14(7-10)27-19(31)33-15;1-8-2(7)3(4,5)6/h2-8H,1H3,(H,27,31)(H,29,30)(H2,24,25,26,28);1H3.

What are the key properties of 2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate?

2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate has a molecular weight of 589.41 g/mol, XLogP of 4.85, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 161170211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).