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

C25H25F2N3O4 — CID 77184832

IUPAC2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(OC(F)F)nc(C)c1-c1cccc(CNc2ccc3c(c2)OCC3CC(=O)O)c1C
InChIInChI=1S/C25H25F2N3O4/c1-13-16(11-28-18-7-8-20-17(9-22(31)32)12-33-21(20)10-18)5-4-6-19(13)23-14(2)29-25(30-15(23)3)34-24(26)27/h4-8,10,17,24,28H,9,11-12H2,1-3H3,(H,31,32)
InChIKeyRQBYCRGPVGTVBV-UHFFFAOYSA-N
MW469.49 g/mol
LogP5.23
Rot. Bonds8

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

2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 77184832) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID77184832
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(OC(F)F)nc(C)c1-c1cccc(CNc2ccc3c(c2)OCC3CC(=O)O)c1C
InChIInChI=1S/C25H25F2N3O4/c1-13-16(11-28-18-7-8-20-17(9-22(31)32)12-33-21(20)10-18)5-4-6-19(13)23-14(2)29-25(30-15(23)3)34-24(26)27/h4-8,10,17,24,28H,9,11-12H2,1-3H3,(H,31,32)
InChIKeyRQBYCRGPVGTVBV-UHFFFAOYSA-N
XLogP5.23
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 77184832) is 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1nc(OC(F)F)nc(C)c1-c1cccc(CNc2ccc3c(c2)OCC3CC(=O)O)c1C.
What is the InChIKey of 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is RQBYCRGPVGTVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-13-16(11-28-18-7-8-20-17(9-22(31)32)12-33-21(20)10-18)5-4-6-19(13)23-14(2)29-25(30-15(23)3)34-24(26)27/h4-8,10,17,24,28H,9,11-12H2,1-3H3,(H,31,32).
What are the key properties of 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 469.49 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 77184832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).