5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C19H13F4N5O3 — CID 66713485

About 5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66713485) has the molecular formula C19H13F4N5O3 and a molecular weight of 435.34 g/mol. Its IUPAC name is 5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• PubChem CID: 66713485
• Molecular Formula: C19H13F4N5O3
• Molecular Weight: 435.34 g/mol
• Exact Mass: 435.10
• IUPAC Name: 5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• SMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C19H13F4N5O3/c1-30-12-5-9(19(21,22)23)4-11(6-12)26-17-24-8-13(20)16(28-17)25-10-2-3-15-14(7-10)27-18(29)31-15/h2-8H,1H3,(H,27,29)(H2,24,25,26,28)
• InChIKey: XZJHWZRKBIFQQN-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 105.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.34
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66713485) is 5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is COc1cc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The InChIKey is XZJHWZRKBIFQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5O3/c1-30-12-5-9(19(21,22)23)4-11(6-12)26-17-24-8-13(20)16(28-17)25-10-2-3-15-14(7-10)27-18(29)31-15/h2-8H,1H3,(H,27,29)(H2,24,25,26,28).

What are the key properties of 5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 435.34 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66713485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).