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

C26H27F2N3O4 — CID 77408556

IUPACmethyl 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(NCc3cccc(-c4c(C)nc(OC(F)F)nc4C)c3C)ccc21
InChIInChI=1S/C26H27F2N3O4/c1-14-17(6-5-7-20(14)24-15(2)30-26(31-16(24)3)35-25(27)28)12-29-19-8-9-21-18(10-23(32)33-4)13-34-22(21)11-19/h5-9,11,18,25,29H,10,12-13H2,1-4H3
InChIKeyQNNYYFWJYSDRQG-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.32
Rot. Bonds8

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

methyl 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 77408556) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is methyl 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID77408556
Molecular FormulaC26H27F2N3O4
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Namemethyl 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(NCc3cccc(-c4c(C)nc(OC(F)F)nc4C)c3C)ccc21
InChIInChI=1S/C26H27F2N3O4/c1-14-17(6-5-7-20(14)24-15(2)30-26(31-16(24)3)35-25(27)28)12-29-19-8-9-21-18(10-23(32)33-4)13-34-22(21)11-19/h5-9,11,18,25,29H,10,12-13H2,1-4H3
InChIKeyQNNYYFWJYSDRQG-UHFFFAOYSA-N
XLogP5.32
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
CID 173108464
2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 67129273
methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77185014
methyl 2-[(3S)-6-[[3-[4-(2,4-dimethylbenzimidazol-1-yl)-2-methylbenzimidazol-1-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 140586315
methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 70824870
methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 90691304
2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 67129254
methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 70824971
methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 70825077
benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 158789867
2-[6-[[2-methyl-3-(7-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77185118
methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 121407886

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 77408556) is methyl 2-[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 methyl 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(NCc3cccc(-c4c(C)nc(OC(F)F)nc4C)c3C)ccc21.
What is the InChIKey of methyl 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is QNNYYFWJYSDRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c1-14-17(6-5-7-20(14)24-15(2)30-26(31-16(24)3)35-25(27)28)12-29-19-8-9-21-18(10-23(32)33-4)13-34-22(21)11-19/h5-9,11,18,25,29H,10,12-13H2,1-4H3.
What are the key properties of methyl 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[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 483.52 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[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 77408556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).