4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine

C21H27BCl2N4O4 — CID 123468449

IUPAC4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine
SMILESCC1(C)OB(c2cnc(OCCc3nnc(Cl)cc3Cl)c(N3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C21H27BCl2N4O4/c1-20(2)21(3,4)32-22(31-20)14-11-17(28-6-9-29-10-7-28)19(25-13-14)30-8-5-16-15(23)12-18(24)27-26-16/h11-13H,5-10H2,1-4H3
InChIKeyRLCIGLWJSGOCCA-UHFFFAOYSA-N
MW481.19 g/mol
LogP2.94
Rot. Bonds6

About 4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine

4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine (PubChem CID 123468449) has the molecular formula C21H27BCl2N4O4 and a molecular weight of 481.19 g/mol. Its IUPAC name is 4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine
PubChem CID123468449
Molecular FormulaC21H27BCl2N4O4
Molecular Weight481.19 g/mol
Exact Mass480.15
IUPAC Name4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine
SMILESCC1(C)OB(c2cnc(OCCc3nnc(Cl)cc3Cl)c(N3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C21H27BCl2N4O4/c1-20(2)21(3,4)32-22(31-20)14-11-17(28-6-9-29-10-7-28)19(25-13-14)30-8-5-16-15(23)12-18(24)27-26-16/h11-13H,5-10H2,1-4H3
InChIKeyRLCIGLWJSGOCCA-UHFFFAOYSA-N
XLogP2.94
TPSA78.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.19
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine?
The IUPAC name of 4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine (CID 123468449) is 4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine.
What is the SMILES notation for 4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine?
The canonical SMILES for 4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine is CC1(C)OB(c2cnc(OCCc3nnc(Cl)cc3Cl)c(N3CCOCC3)c2)OC1(C)C.
What is the InChIKey of 4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine?
The InChIKey is RLCIGLWJSGOCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BCl2N4O4/c1-20(2)21(3,4)32-22(31-20)14-11-17(28-6-9-29-10-7-28)19(25-13-14)30-8-5-16-15(23)12-18(24)27-26-16/h11-13H,5-10H2,1-4H3.
What are the key properties of 4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine?
4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine has a molecular weight of 481.19 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4,6-dichloropyridazin-3-yl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]morpholine is sourced from PubChem (CID 123468449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).