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

C24H25F2N3O2 — CID 173108464

IUPACN-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
SMILESCc1nc(OC(F)F)nc(C)c1-c1cccc(CNc2ccc3c(c2)OC(C)C3)c1C
InChIInChI=1S/C24H25F2N3O2/c1-13-10-17-8-9-19(11-21(17)30-13)27-12-18-6-5-7-20(14(18)2)22-15(3)28-24(29-16(22)4)31-23(25)26/h5-9,11,13,23,27H,10,12H2,1-4H3
InChIKeyTUJXVTHSSFORGS-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.61
Rot. Bonds6

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

N-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine (PubChem CID 173108464) has the molecular formula C24H25F2N3O2 and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine.

Molecular Properties

Compound NameN-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
PubChem CID173108464
Molecular FormulaC24H25F2N3O2
Molecular Weight425.48 g/mol
Exact Mass425.19
IUPAC NameN-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
SMILESCc1nc(OC(F)F)nc(C)c1-c1cccc(CNc2ccc3c(c2)OC(C)C3)c1C
InChIInChI=1S/C24H25F2N3O2/c1-13-10-17-8-9-19(11-21(17)30-13)27-12-18-6-5-7-20(14(18)2)22-15(3)28-24(29-16(22)4)31-23(25)26/h5-9,11,13,23,27H,10,12H2,1-4H3
InChIKeyTUJXVTHSSFORGS-UHFFFAOYSA-N
XLogP5.61
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The IUPAC name of N-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine (CID 173108464) is N-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine.
What is the SMILES notation for N-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The canonical SMILES for N-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine is Cc1nc(OC(F)F)nc(C)c1-c1cccc(CNc2ccc3c(c2)OC(C)C3)c1C.
What is the InChIKey of N-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The InChIKey is TUJXVTHSSFORGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O2/c1-13-10-17-8-9-19(11-21(17)30-13)27-12-18-6-5-7-20(14(18)2)22-15(3)28-24(29-16(22)4)31-23(25)26/h5-9,11,13,23,27H,10,12H2,1-4H3.
What are the key properties of N-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
N-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine has a molecular weight of 425.48 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine is sourced from PubChem (CID 173108464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).