N-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine

C13H14N6 — CID 91037223

IUPACN-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine
SMILES[N-]=[N+]=NCc1ccccc1CCNc1ncccn1
InChIInChI=1S/C13H14N6/c14-19-18-10-12-5-2-1-4-11(12)6-9-17-13-15-7-3-8-16-13/h1-5,7-8H,6,9-10H2,(H,15,16,17)
InChIKeyIPRUWYYCIYGINZ-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.94
Rot. Bonds6

About N-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine

N-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine (PubChem CID 91037223) has the molecular formula C13H14N6 and a molecular weight of 254.30 g/mol. Its IUPAC name is N-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine
PubChem CID91037223
Molecular FormulaC13H14N6
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC NameN-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine
SMILES[N-]=[N+]=NCc1ccccc1CCNc1ncccn1
InChIInChI=1S/C13H14N6/c14-19-18-10-12-5-2-1-4-11(12)6-9-17-13-15-7-3-8-16-13/h1-5,7-8H,6,9-10H2,(H,15,16,17)
InChIKeyIPRUWYYCIYGINZ-UHFFFAOYSA-N
XLogP2.94
TPSA86.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine?
The IUPAC name of N-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine (CID 91037223) is N-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine is [N-]=[N+]=NCc1ccccc1CCNc1ncccn1.
What is the InChIKey of N-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine?
The InChIKey is IPRUWYYCIYGINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6/c14-19-18-10-12-5-2-1-4-11(12)6-9-17-13-15-7-3-8-16-13/h1-5,7-8H,6,9-10H2,(H,15,16,17).
What are the key properties of N-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine?
N-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine has a molecular weight of 254.30 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(azidomethyl)phenyl]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 91037223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).