4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C42H52B2BrCl3N6O8 — CID 164989477

IUPAC4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1cc(Cl)nc(N2CCOCC2)c1.O=Cc1cc(-c2cc(Cl)cc(N3CCOCC3)n2)ccn1.O=Cc1cc(Br)ccn1
InChIInChI=1S/C15H14ClN3O2.C12H24B2O4.C9H10Cl2N2O.C6H4BrNO/c16-12-8-14(11-1-2-17-13(7-11)10-20)18-15(9-12)19-3-5-21-6-4-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;7-5-1-2-8-6(3-5)4-9/h1-2,7-10H,3-6H2;1-8H3;5-6H,1-4H2;1-4H
InChIKeyGQOHWQRLODGFKY-UHFFFAOYSA-N
MW976.80 g/mol
LogP8.58
Rot. Bonds6

About 4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 164989477) has the molecular formula C42H52B2BrCl3N6O8 and a molecular weight of 976.80 g/mol. Its IUPAC name is 4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID164989477
Molecular FormulaC42H52B2BrCl3N6O8
Molecular Weight976.80 g/mol
Exact Mass974.23
IUPAC Name4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1cc(Cl)nc(N2CCOCC2)c1.O=Cc1cc(-c2cc(Cl)cc(N3CCOCC3)n2)ccn1.O=Cc1cc(Br)ccn1
InChIInChI=1S/C15H14ClN3O2.C12H24B2O4.C9H10Cl2N2O.C6H4BrNO/c16-12-8-14(11-1-2-17-13(7-11)10-20)18-15(9-12)19-3-5-21-6-4-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;7-5-1-2-8-6(3-5)4-9/h1-2,7-10H,3-6H2;1-8H3;5-6H,1-4H2;1-4H
InChIKeyGQOHWQRLODGFKY-UHFFFAOYSA-N
XLogP8.58
TPSA147.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.80
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[4-Chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde
CID 165003980
4-Bromopyridine-2-carbaldehyde;(4-bromo-2-pyridinyl)methanol;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;methyl 4-bromopyridine-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 167573159

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 164989477) is 4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1cc(Cl)nc(N2CCOCC2)c1.O=Cc1cc(-c2cc(Cl)cc(N3CCOCC3)n2)ccn1.O=Cc1cc(Br)ccn1.
What is the InChIKey of 4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is GQOHWQRLODGFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2.C12H24B2O4.C9H10Cl2N2O.C6H4BrNO/c16-12-8-14(11-1-2-17-13(7-11)10-20)18-15(9-12)19-3-5-21-6-4-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;7-5-1-2-8-6(3-5)4-9/h1-2,7-10H,3-6H2;1-8H3;5-6H,1-4H2;1-4H.
What are the key properties of 4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 976.80 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyridine-2-carbaldehyde;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde;4-(4,6-dichloro-2-pyridinyl)morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 164989477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).