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

C20H17F2N5O3 — CID 71125166

IUPAC2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(Nc3nccc(NCC(O)c4ccccc4)n3)ccc2OC1(F)F
InChIInChI=1S/C20H17F2N5O3/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/h1-10,15,28H,11H2,(H,26,29)(H2,23,24,25,27)
InChIKeyREAVAZVEYZLEBG-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.29
Rot. Bonds6

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

2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 71125166) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 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.

Molecular Properties

Compound Name2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID71125166
Molecular FormulaC20H17F2N5O3
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(Nc3nccc(NCC(O)c4ccccc4)n3)ccc2OC1(F)F
InChIInChI=1S/C20H17F2N5O3/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/h1-10,15,28H,11H2,(H,26,29)(H2,23,24,25,27)
InChIKeyREAVAZVEYZLEBG-UHFFFAOYSA-N
XLogP3.29
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one (CID 71125166) is 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one.
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?
The canonical SMILES for 2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one is 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?
The InChIKey is REAVAZVEYZLEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3/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/h1-10,15,28H,11H2,(H,26,29)(H2,23,24,25,27).
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-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 413.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 71125166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).