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

C25H25F2N3O4 — CID 67129014

IUPAC[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@@H]1COc2cc(NCc3cccc(-c4c(C)nc(OC(F)F)nc4C)c3C)ccc21
InChIInChI=1S/C25H25F2N3O4/c1-13-17(11-28-18-8-9-20-21(10-18)32-12-22(20)33-16(4)31)6-5-7-19(13)23-14(2)29-25(30-15(23)3)34-24(26)27/h5-10,22,24,28H,11-12H2,1-4H3/t22-/m1/s1
InChIKeyPUMUNCZREJFOOI-JOCHJYFZSA-N
MW469.49 g/mol
LogP5.28
Rot. Bonds7

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

[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 67129014) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-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]-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID67129014
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@@H]1COc2cc(NCc3cccc(-c4c(C)nc(OC(F)F)nc4C)c3C)ccc21
InChIInChI=1S/C25H25F2N3O4/c1-13-17(11-28-18-8-9-20-21(10-18)32-12-22(20)33-16(4)31)6-5-7-19(13)23-14(2)29-25(30-15(23)3)34-24(26)27/h5-10,22,24,28H,11-12H2,1-4H3/t22-/m1/s1
InChIKeyPUMUNCZREJFOOI-JOCHJYFZSA-N
XLogP5.28
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.28
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]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The IUPAC name of [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 67129014) is [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-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]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The canonical SMILES for [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate is CC(=O)O[C@@H]1COc2cc(NCc3cccc(-c4c(C)nc(OC(F)F)nc4C)c3C)ccc21.
What is the InChIKey of [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is PUMUNCZREJFOOI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-13-17(11-28-18-8-9-20-21(10-18)32-12-22(20)33-16(4)31)6-5-7-19(13)23-14(2)29-25(30-15(23)3)34-24(26)27/h5-10,22,24,28H,11-12H2,1-4H3/t22-/m1/s1.
What are the key properties of [(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 469.49 g/mol, XLogP of 5.28, 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]-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 67129014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).