2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile

C17H17N7O2 — CID 136602681

IUPAC2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile
SMILESN#Cc1ccccc1OCc1c(N2CCCCC2)nc(N=[N+]=[N-])[nH]c1=O
InChIInChI=1S/C17H17N7O2/c18-10-12-6-2-3-7-14(12)26-11-13-15(24-8-4-1-5-9-24)20-17(22-23-19)21-16(13)25/h2-3,6-7H,1,4-5,8-9,11H2,(H,20,21,25)
InChIKeyYRSNTQGIZFNUTQ-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.15
Rot. Bonds5

About 2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile

2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile (PubChem CID 136602681) has the molecular formula C17H17N7O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile
PubChem CID136602681
Molecular FormulaC17H17N7O2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile
SMILESN#Cc1ccccc1OCc1c(N2CCCCC2)nc(N=[N+]=[N-])[nH]c1=O
InChIInChI=1S/C17H17N7O2/c18-10-12-6-2-3-7-14(12)26-11-13-15(24-8-4-1-5-9-24)20-17(22-23-19)21-16(13)25/h2-3,6-7H,1,4-5,8-9,11H2,(H,20,21,25)
InChIKeyYRSNTQGIZFNUTQ-UHFFFAOYSA-N
XLogP3.15
TPSA130.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile?
The IUPAC name of 2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile (CID 136602681) is 2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile?
The canonical SMILES for 2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile is N#Cc1ccccc1OCc1c(N2CCCCC2)nc(N=[N+]=[N-])[nH]c1=O.
What is the InChIKey of 2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile?
The InChIKey is YRSNTQGIZFNUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2/c18-10-12-6-2-3-7-14(12)26-11-13-15(24-8-4-1-5-9-24)20-17(22-23-19)21-16(13)25/h2-3,6-7H,1,4-5,8-9,11H2,(H,20,21,25).
What are the key properties of 2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile?
2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile has a molecular weight of 351.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-azido-6-oxo-4-piperidin-1-yl-1H-pyrimidin-5-yl)methoxy]benzonitrile is sourced from PubChem (CID 136602681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).