2-(3-azidoprop-1-ynyl)pyrimidine

C7H5N5 — CID 150820488

IUPAC2-(3-azidoprop-1-ynyl)pyrimidine
SMILES[N-]=[N+]=NCC#Cc1ncccn1
InChIInChI=1S/C7H5N5/c8-12-11-6-1-3-7-9-4-2-5-10-7/h2,4-5H,6H2
InChIKeyKJUWLRKLGJZAGX-UHFFFAOYSA-N
MW159.15 g/mol
LogP1.14
Rot. Bonds1

About 2-(3-azidoprop-1-ynyl)pyrimidine

2-(3-azidoprop-1-ynyl)pyrimidine (PubChem CID 150820488) has the molecular formula C7H5N5 and a molecular weight of 159.15 g/mol. Its IUPAC name is 2-(3-azidoprop-1-ynyl)pyrimidine.

Molecular Properties

Compound Name2-(3-azidoprop-1-ynyl)pyrimidine
PubChem CID150820488
Molecular FormulaC7H5N5
Molecular Weight159.15 g/mol
Exact Mass159.05
IUPAC Name2-(3-azidoprop-1-ynyl)pyrimidine
SMILES[N-]=[N+]=NCC#Cc1ncccn1
InChIInChI=1S/C7H5N5/c8-12-11-6-1-3-7-9-4-2-5-10-7/h2,4-5H,6H2
InChIKeyKJUWLRKLGJZAGX-UHFFFAOYSA-N
XLogP1.14
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azidoprop-1-ynyl)pyrimidine?
The IUPAC name of 2-(3-azidoprop-1-ynyl)pyrimidine (CID 150820488) is 2-(3-azidoprop-1-ynyl)pyrimidine.
What is the SMILES notation for 2-(3-azidoprop-1-ynyl)pyrimidine?
The canonical SMILES for 2-(3-azidoprop-1-ynyl)pyrimidine is [N-]=[N+]=NCC#Cc1ncccn1.
What is the InChIKey of 2-(3-azidoprop-1-ynyl)pyrimidine?
The InChIKey is KJUWLRKLGJZAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5/c8-12-11-6-1-3-7-9-4-2-5-10-7/h2,4-5H,6H2.
What are the key properties of 2-(3-azidoprop-1-ynyl)pyrimidine?
2-(3-azidoprop-1-ynyl)pyrimidine has a molecular weight of 159.15 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidoprop-1-ynyl)pyrimidine is sourced from PubChem (CID 150820488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).