methyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate

C21H18N4O2 — CID 137309343

IUPACmethyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate
SMILESCOC(=O)C(=[N+]=[N-])c1cc(-c2ccccn2)nc(C)c1Cc1ccccc1
InChIInChI=1S/C21H18N4O2/c1-14-16(12-15-8-4-3-5-9-15)17(20(25-22)21(26)27-2)13-19(24-14)18-10-6-7-11-23-18/h3-11,13H,12H2,1-2H3
InChIKeyFZVYVBJKSZCATG-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.23
Rot. Bonds5

About methyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate

methyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate (PubChem CID 137309343) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate.

Molecular Properties

Compound Namemethyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate
PubChem CID137309343
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Namemethyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate
SMILESCOC(=O)C(=[N+]=[N-])c1cc(-c2ccccn2)nc(C)c1Cc1ccccc1
InChIInChI=1S/C21H18N4O2/c1-14-16(12-15-8-4-3-5-9-15)17(20(25-22)21(26)27-2)13-19(24-14)18-10-6-7-11-23-18/h3-11,13H,12H2,1-2H3
InChIKeyFZVYVBJKSZCATG-UHFFFAOYSA-N
XLogP3.23
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate?
The IUPAC name of methyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate (CID 137309343) is methyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate.
What is the SMILES notation for methyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate?
The canonical SMILES for methyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate is COC(=O)C(=[N+]=[N-])c1cc(-c2ccccn2)nc(C)c1Cc1ccccc1.
What is the InChIKey of methyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate?
The InChIKey is FZVYVBJKSZCATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-14-16(12-15-8-4-3-5-9-15)17(20(25-22)21(26)27-2)13-19(24-14)18-10-6-7-11-23-18/h3-11,13H,12H2,1-2H3.
What are the key properties of methyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate?
methyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate has a molecular weight of 358.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-benzyl-2-methyl-6-pyridin-2-yl-4-pyridinyl)-2-diazoacetate is sourced from PubChem (CID 137309343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).