N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine

C21H28BrF2N3O2Si — CID 160619890

IUPACN-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine
SMILES[H]/N=C/c1c(Nc2cccc(CO[Si](C)(C)C(C)(C)C)n2)cc(Br)cc1OCC(F)F
InChIInChI=1S/C21H28BrF2N3O2Si/c1-21(2,3)30(4,5)29-12-15-7-6-8-20(26-15)27-17-9-14(22)10-18(16(17)11-25)28-13-19(23)24/h6-11,19,25H,12-13H2,1-5H3,(H,26,27)/b25-11+
InChIKeyLUIUEDRAKUHDPS-OPEKNORGSA-N
MW500.46 g/mol
LogP6.75
Rot. Bonds9

About N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine

N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine (PubChem CID 160619890) has the molecular formula C21H28BrF2N3O2Si and a molecular weight of 500.46 g/mol. Its IUPAC name is N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine
PubChem CID160619890
Molecular FormulaC21H28BrF2N3O2Si
Molecular Weight500.46 g/mol
Exact Mass499.11
IUPAC NameN-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine
SMILES[H]/N=C/c1c(Nc2cccc(CO[Si](C)(C)C(C)(C)C)n2)cc(Br)cc1OCC(F)F
InChIInChI=1S/C21H28BrF2N3O2Si/c1-21(2,3)30(4,5)29-12-15-7-6-8-20(26-15)27-17-9-14(22)10-18(16(17)11-25)28-13-19(23)24/h6-11,19,25H,12-13H2,1-5H3,(H,26,27)/b25-11+
InChIKeyLUIUEDRAKUHDPS-OPEKNORGSA-N
XLogP6.75
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine?
The IUPAC name of N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine (CID 160619890) is N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine.
What is the SMILES notation for N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine?
The canonical SMILES for N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine is [H]/N=C/c1c(Nc2cccc(CO[Si](C)(C)C(C)(C)C)n2)cc(Br)cc1OCC(F)F.
What is the InChIKey of N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine?
The InChIKey is LUIUEDRAKUHDPS-OPEKNORGSA-N. The full InChI is InChI=1S/C21H28BrF2N3O2Si/c1-21(2,3)30(4,5)29-12-15-7-6-8-20(26-15)27-17-9-14(22)10-18(16(17)11-25)28-13-19(23)24/h6-11,19,25H,12-13H2,1-5H3,(H,26,27)/b25-11+.
What are the key properties of N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine?
N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine has a molecular weight of 500.46 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine is sourced from PubChem (CID 160619890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).