3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide

C16H11N7O — CID 175373568

IUPAC3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C16H11N7O/c17-23-22-15(24)11-3-1-5-13(9-11)20-16-19-8-6-14(21-16)12-4-2-7-18-10-12/h1-10H,(H,19,20,21)
InChIKeyFAGBDFGEMJQUOI-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.73
Rot. Bonds4

About 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide

3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide (PubChem CID 175373568) has the molecular formula C16H11N7O and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide.

Molecular Properties

Compound Name3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide
PubChem CID175373568
Molecular FormulaC16H11N7O
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C16H11N7O/c17-23-22-15(24)11-3-1-5-13(9-11)20-16-19-8-6-14(21-16)12-4-2-7-18-10-12/h1-10H,(H,19,20,21)
InChIKeyFAGBDFGEMJQUOI-UHFFFAOYSA-N
XLogP3.73
TPSA116.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-3-ylbenzoyl azide
CID 89407530
ethane;N-(3-methylphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 90795343
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
N-phenyl-4-pyridin-3-ylpyrimidin-2-amine;sulfuric acid
CID 14346982
N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]heptanamide
CID 73345816
2-(4-chlorophenoxy)-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 177190714
N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-carboxamide
CID 11625869
4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 73348812
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate
CID 42625815
N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]hydroxylamine
CID 154584905
2-methyl-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butan-1-one
CID 90891668

Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide?
The IUPAC name of 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide (CID 175373568) is 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide.
What is the SMILES notation for 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide?
The canonical SMILES for 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide is [N-]=[N+]=NC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1.
What is the InChIKey of 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide?
The InChIKey is FAGBDFGEMJQUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7O/c17-23-22-15(24)11-3-1-5-13(9-11)20-16-19-8-6-14(21-16)12-4-2-7-18-10-12/h1-10H,(H,19,20,21).
What are the key properties of 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide?
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide has a molecular weight of 317.31 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl azide is sourced from PubChem (CID 175373568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).