N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide

C19H22BrF2N3O — CID 71003625

IUPACN'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide
SMILESCc1nc(OC(C)c2cc(F)cc(F)c2)c(Br)cc1/N=C/N(C)C(C)C
InChIInChI=1S/C19H22BrF2N3O/c1-11(2)25(5)10-23-18-9-17(20)19(24-12(18)3)26-13(4)14-6-15(21)8-16(22)7-14/h6-11,13H,1-5H3/b23-10+
InChIKeyNYRJKCVWXAFORF-AUEPDCJTSA-N
MW426.31 g/mol
LogP5.57
Rot. Bonds6

About N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide

N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide (PubChem CID 71003625) has the molecular formula C19H22BrF2N3O and a molecular weight of 426.31 g/mol. Its IUPAC name is N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide
PubChem CID71003625
Molecular FormulaC19H22BrF2N3O
Molecular Weight426.31 g/mol
Exact Mass425.09
IUPAC NameN'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide
SMILESCc1nc(OC(C)c2cc(F)cc(F)c2)c(Br)cc1/N=C/N(C)C(C)C
InChIInChI=1S/C19H22BrF2N3O/c1-11(2)25(5)10-23-18-9-17(20)19(24-12(18)3)26-13(4)14-6-15(21)8-16(22)7-14/h6-11,13H,1-5H3/b23-10+
InChIKeyNYRJKCVWXAFORF-AUEPDCJTSA-N
XLogP5.57
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-bromo-6-[(1R)-1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 90390542
N'-[5-bromo-6-[2-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 90022632
N'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 91971354
N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine
CID 123172298
N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 71003651
N'-[5-(difluoromethyl)-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 129032590
5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine
CID 129055913
N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide
CID 169040937
N'-[5-bromo-2-methyl-6-[(4-propan-2-ylcyclohexyl)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 118034862
N'-[3-bromo-6-[hydroxy(methoxy)methyl]-2-pyridinyl]-N,N-dimethylmethanimidamide
CID 174019565
N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide
CID 67497388
N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-ethyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide
CID 154629452

Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide?
The IUPAC name of N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide (CID 71003625) is N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide?
The canonical SMILES for N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide is Cc1nc(OC(C)c2cc(F)cc(F)c2)c(Br)cc1/N=C/N(C)C(C)C.
What is the InChIKey of N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide?
The InChIKey is NYRJKCVWXAFORF-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H22BrF2N3O/c1-11(2)25(5)10-23-18-9-17(20)19(24-12(18)3)26-13(4)14-6-15(21)8-16(22)7-14/h6-11,13H,1-5H3/b23-10+.
What are the key properties of N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide?
N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide has a molecular weight of 426.31 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide is sourced from PubChem (CID 71003625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).