[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate

C26H27F2N3O4 — CID 67129324

IUPAC[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@H]1c2ccc(NCc3cccc(-c4c(C)nc(OC(F)F)nc4C)c3C)cc2OC1C
InChIInChI=1S/C26H27F2N3O4/c1-13-18(7-6-8-20(13)23-14(2)30-26(31-15(23)3)35-25(27)28)12-29-19-9-10-21-22(11-19)33-16(4)24(21)34-17(5)32/h6-11,16,24-25,29H,12H2,1-5H3/t16?,24-/m1/s1
InChIKeyYTBZBTOIIMTMFY-OODIQHKMSA-N
MW483.52 g/mol
LogP5.67
Rot. Bonds7

About [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate

[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 67129324) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID67129324
Molecular FormulaC26H27F2N3O4
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@H]1c2ccc(NCc3cccc(-c4c(C)nc(OC(F)F)nc4C)c3C)cc2OC1C
InChIInChI=1S/C26H27F2N3O4/c1-13-18(7-6-8-20(13)23-14(2)30-26(31-15(23)3)35-25(27)28)12-29-19-9-10-21-22(11-19)33-16(4)24(21)34-17(5)32/h6-11,16,24-25,29H,12H2,1-5H3/t16?,24-/m1/s1
InChIKeyYTBZBTOIIMTMFY-OODIQHKMSA-N
XLogP5.67
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate?
The IUPAC name of [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 67129324) is [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate.
What is the SMILES notation for [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate?
The canonical SMILES for [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate is CC(=O)O[C@H]1c2ccc(NCc3cccc(-c4c(C)nc(OC(F)F)nc4C)c3C)cc2OC1C.
What is the InChIKey of [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is YTBZBTOIIMTMFY-OODIQHKMSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c1-13-18(7-6-8-20(13)23-14(2)30-26(31-15(23)3)35-25(27)28)12-29-19-9-10-21-22(11-19)33-16(4)24(21)34-17(5)32/h6-11,16,24-25,29H,12H2,1-5H3/t16?,24-/m1/s1.
What are the key properties of [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 483.52 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 67129324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).