3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide

C21H20F2N4O3 — CID 135409826

IUPAC3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C21H20F2N4O3/c1-11-17(22)20(29-14-6-4-5-13(10-14)27(2)3)26-21(18(11)23)30-16-9-12(19(24)25)7-8-15(16)28/h4-10,28H,1-3H3,(H3,24,25)
InChIKeyINIAMHAOELUABG-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.31
Rot. Bonds6

About 3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide

3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide (PubChem CID 135409826) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide
PubChem CID135409826
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C21H20F2N4O3/c1-11-17(22)20(29-14-6-4-5-13(10-14)27(2)3)26-21(18(11)23)30-16-9-12(19(24)25)7-8-15(16)28/h4-10,28H,1-3H3,(H3,24,25)
InChIKeyINIAMHAOELUABG-UHFFFAOYSA-N
XLogP4.31
TPSA104.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide (CID 135409826) is 3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N(C)C)c3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide?
The InChIKey is INIAMHAOELUABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-11-17(22)20(29-14-6-4-5-13(10-14)27(2)3)26-21(18(11)23)30-16-9-12(19(24)25)7-8-15(16)28/h4-10,28H,1-3H3,(H3,24,25).
What are the key properties of 3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide?
3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide has a molecular weight of 414.41 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-hydroxybenzenecarboximidamide is sourced from PubChem (CID 135409826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).