3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine

C18H16Cl2FN3O2 — CID 58688078

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine
SMILESCc1noc(C)c1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C18H16Cl2FN3O2/c1-8-15(10(3)26-24-8)11-6-14(18(22)23-7-11)25-9(2)16-12(19)4-5-13(21)17(16)20/h4-7,9H,1-3H3,(H2,22,23)
InChIKeyHLEMAEZUPVJGFD-UHFFFAOYSA-N
MW396.25 g/mol
LogP5.52
Rot. Bonds4

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine (PubChem CID 58688078) has the molecular formula C18H16Cl2FN3O2 and a molecular weight of 396.25 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine
PubChem CID58688078
Molecular FormulaC18H16Cl2FN3O2
Molecular Weight396.25 g/mol
Exact Mass395.06
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine
SMILESCc1noc(C)c1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C18H16Cl2FN3O2/c1-8-15(10(3)26-24-8)11-6-14(18(22)23-7-11)25-9(2)16-12(19)4-5-13(21)17(16)20/h4-7,9H,1-3H3,(H2,22,23)
InChIKeyHLEMAEZUPVJGFD-UHFFFAOYSA-N
XLogP5.52
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.25
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine (CID 58688078) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine is Cc1noc(C)c1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine?
The InChIKey is HLEMAEZUPVJGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O2/c1-8-15(10(3)26-24-8)11-6-14(18(22)23-7-11)25-9(2)16-12(19)4-5-13(21)17(16)20/h4-7,9H,1-3H3,(H2,22,23).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine has a molecular weight of 396.25 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 58688078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).