2,4,6-triazido-5-methylpyrimidine

C5H3N11 — CID 101427140

IUPAC2,4,6-triazido-5-methylpyrimidine
SMILESCc1c(N=[N+]=[N-])nc(N=[N+]=[N-])nc1N=[N+]=[N-]
InChIInChI=1S/C5H3N11/c1-2-3(11-14-6)9-5(13-16-8)10-4(2)12-15-7/h1H3
InChIKeySPBXPHKSSNHAGT-UHFFFAOYSA-N
MW217.16 g/mol
LogP3.61
Rot. Bonds3

About 2,4,6-triazido-5-methylpyrimidine

2,4,6-triazido-5-methylpyrimidine (PubChem CID 101427140) has the molecular formula C5H3N11 and a molecular weight of 217.16 g/mol. Its IUPAC name is 2,4,6-triazido-5-methylpyrimidine.

Molecular Properties

Compound Name2,4,6-triazido-5-methylpyrimidine
PubChem CID101427140
Molecular FormulaC5H3N11
Molecular Weight217.16 g/mol
Exact Mass217.06
IUPAC Name2,4,6-triazido-5-methylpyrimidine
SMILESCc1c(N=[N+]=[N-])nc(N=[N+]=[N-])nc1N=[N+]=[N-]
InChIInChI=1S/C5H3N11/c1-2-3(11-14-6)9-5(13-16-8)10-4(2)12-15-7/h1H3
InChIKeySPBXPHKSSNHAGT-UHFFFAOYSA-N
XLogP3.61
TPSA172.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.16
LogP ≤ 53.61
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2,4,6-triazido-5-methylpyrimidine?
The IUPAC name of 2,4,6-triazido-5-methylpyrimidine (CID 101427140) is 2,4,6-triazido-5-methylpyrimidine.
What is the SMILES notation for 2,4,6-triazido-5-methylpyrimidine?
The canonical SMILES for 2,4,6-triazido-5-methylpyrimidine is Cc1c(N=[N+]=[N-])nc(N=[N+]=[N-])nc1N=[N+]=[N-].
What is the InChIKey of 2,4,6-triazido-5-methylpyrimidine?
The InChIKey is SPBXPHKSSNHAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N11/c1-2-3(11-14-6)9-5(13-16-8)10-4(2)12-15-7/h1H3.
What are the key properties of 2,4,6-triazido-5-methylpyrimidine?
2,4,6-triazido-5-methylpyrimidine has a molecular weight of 217.16 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triazido-5-methylpyrimidine is sourced from PubChem (CID 101427140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).