3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole

C24H33BN4O3 — CID 163443818

IUPAC3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
SMILESCc1cnc(N)c(NCc2ccccc2)c1.Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H15N3.C11H18BNO3/c1-10-7-12(13(14)16-8-10)15-9-11-5-3-2-4-6-11;1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h2-8,15H,9H2,1H3,(H2,14,16);1-6H3
InChIKeyBAUJIKOGQPIHRW-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.17
Rot. Bonds4

About 3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole

3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole (PubChem CID 163443818) has the molecular formula C24H33BN4O3 and a molecular weight of 436.37 g/mol. Its IUPAC name is 3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
PubChem CID163443818
Molecular FormulaC24H33BN4O3
Molecular Weight436.37 g/mol
Exact Mass436.26
IUPAC Name3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
SMILESCc1cnc(N)c(NCc2ccccc2)c1.Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H15N3.C11H18BNO3/c1-10-7-12(13(14)16-8-10)15-9-11-5-3-2-4-6-11;1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h2-8,15H,9H2,1H3,(H2,14,16);1-6H3
InChIKeyBAUJIKOGQPIHRW-UHFFFAOYSA-N
XLogP4.17
TPSA95.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole?
The IUPAC name of 3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole (CID 163443818) is 3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole.
What is the SMILES notation for 3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole?
The canonical SMILES for 3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole is Cc1cnc(N)c(NCc2ccccc2)c1.Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole?
The InChIKey is BAUJIKOGQPIHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3.C11H18BNO3/c1-10-7-12(13(14)16-8-10)15-9-11-5-3-2-4-6-11;1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h2-8,15H,9H2,1H3,(H2,14,16);1-6H3.
What are the key properties of 3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole?
3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole has a molecular weight of 436.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-5-methylpyridine-2,3-diamine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole is sourced from PubChem (CID 163443818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).