2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid

C22H18F5N5O5 — CID 143635832

About 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid

2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 143635832) has the molecular formula C22H18F5N5O5 and a molecular weight of 527.41 g/mol. Its IUPAC name is 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 143635832
• Molecular Formula: C22H18F5N5O5
• Molecular Weight: 527.41 g/mol
• Exact Mass: 527.12
• IUPAC Name: 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1Nc2cc(Nc3nccc(NCC(O)c4ccccc4)n3)ccc2OC1(F)F
• InChI: InChI=1S/C20H17F2N5O3.C2HF3O2/c21-20(22)18(29)26-14-10-13(6-7-16(14)30-20)25-19-23-9-8-17(27-19)24-11-15(28)12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-10,15,28H,11H2,(H,26,29)(H2,23,24,25,27);(H,6,7)
• InChIKey: NGERFUARGLRQAK-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 145.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid (CID 143635832) is 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1Nc2cc(Nc3nccc(NCC(O)c4ccccc4)n3)ccc2OC1(F)F.

What is the InChIKey of 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is NGERFUARGLRQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3.C2HF3O2/c21-20(22)18(29)26-14-10-13(6-7-16(14)30-20)25-19-23-9-8-17(27-19)24-11-15(28)12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-10,15,28H,11H2,(H,26,29)(H2,23,24,25,27);(H,6,7).

What are the key properties of 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?

2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 527.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143635832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).