[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol

C19H21FN4O3S — CID 67357571

IUPAC[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol
SMILESCSc1nccc(-c2noc3c(F)c(N4C[C@@H](C)O[C@H](C)C4)c(CO)cc23)n1
InChIInChI=1S/C19H21FN4O3S/c1-10-7-24(8-11(2)26-10)17-12(9-25)6-13-16(23-27-18(13)15(17)20)14-4-5-21-19(22-14)28-3/h4-6,10-11,25H,7-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyYBXDXAUJAFGDJP-GHMZBOCLSA-N
MW404.47 g/mol
LogP3.25
Rot. Bonds4

About [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol

[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol (PubChem CID 67357571) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol.

Molecular Properties

Compound Name[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol
PubChem CID67357571
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol
SMILESCSc1nccc(-c2noc3c(F)c(N4C[C@@H](C)O[C@H](C)C4)c(CO)cc23)n1
InChIInChI=1S/C19H21FN4O3S/c1-10-7-24(8-11(2)26-10)17-12(9-25)6-13-16(23-27-18(13)15(17)20)14-4-5-21-19(22-14)28-3/h4-6,10-11,25H,7-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyYBXDXAUJAFGDJP-GHMZBOCLSA-N
XLogP3.25
TPSA84.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol?
The IUPAC name of [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol (CID 67357571) is [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol.
What is the SMILES notation for [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol?
The canonical SMILES for [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol is CSc1nccc(-c2noc3c(F)c(N4C[C@@H](C)O[C@H](C)C4)c(CO)cc23)n1.
What is the InChIKey of [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol?
The InChIKey is YBXDXAUJAFGDJP-GHMZBOCLSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-10-7-24(8-11(2)26-10)17-12(9-25)6-13-16(23-27-18(13)15(17)20)14-4-5-21-19(22-14)28-3/h4-6,10-11,25H,7-9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol?
[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol has a molecular weight of 404.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazol-5-yl]methanol is sourced from PubChem (CID 67357571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).