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

C21H21F2N5O2 — CID 23441607

IUPAC4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Nc2nc(Oc3cccc(N(C)C)c3)c(F)c(C)c2F)c(O)c1
InChIInChI=1S/C21H21F2N5O2/c1-11-17(22)20(26-15-8-7-12(19(24)25)9-16(15)29)27-21(18(11)23)30-14-6-4-5-13(10-14)28(2)3/h4-10,29H,1-3H3,(H3,24,25)(H,26,27)
InChIKeyCYDTWTNQKPBJLI-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.26
Rot. Bonds6

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

4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide (PubChem CID 23441607) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide
PubChem CID23441607
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Nc2nc(Oc3cccc(N(C)C)c3)c(F)c(C)c2F)c(O)c1
InChIInChI=1S/C21H21F2N5O2/c1-11-17(22)20(26-15-8-7-12(19(24)25)9-16(15)29)27-21(18(11)23)30-14-6-4-5-13(10-14)28(2)3/h4-10,29H,1-3H3,(H3,24,25)(H,26,27)
InChIKeyCYDTWTNQKPBJLI-UHFFFAOYSA-N
XLogP4.26
TPSA107.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide
CID 10668443
3-[[6-(3-chlorophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
CID 10883641
2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid
CID 135819789
3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
CID 11122714
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 10623670
3-[3-(dimethylamino)phenoxy]-5,6-dimethylpyridazine-4-carboximidamide
CID 61229676
2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid
CID 23441747
4-[3-(dimethylamino)phenoxy]-2,6-dimethylpyridine-3-carboximidamide
CID 81036917
4-[3-(dimethylamino)phenoxy]-2-methylbenzenecarboximidamide
CID 81276721
methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate
CID 69496985
3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 135819770
2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
CID 69496425

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide (CID 23441607) is 4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(Nc2nc(Oc3cccc(N(C)C)c3)c(F)c(C)c2F)c(O)c1.
What is the InChIKey of 4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide?
The InChIKey is CYDTWTNQKPBJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-11-17(22)20(26-15-8-7-12(19(24)25)9-16(15)29)27-21(18(11)23)30-14-6-4-5-13(10-14)28(2)3/h4-10,29H,1-3H3,(H3,24,25)(H,26,27).
What are the key properties of 4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide?
4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide has a molecular weight of 413.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide is sourced from PubChem (CID 23441607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).