2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine

C9H13N5S — CID 65043365

IUPAC2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine
SMILESCc1nc(SCCN=[N+]=[N-])nc(C)c1C
InChIInChI=1S/C9H13N5S/c1-6-7(2)12-9(13-8(6)3)15-5-4-11-14-10/h4-5H2,1-3H3
InChIKeyTWKQUDUSRABIGK-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.80
Rot. Bonds4

About 2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine

2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine (PubChem CID 65043365) has the molecular formula C9H13N5S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine.

Molecular Properties

Compound Name2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine
PubChem CID65043365
Molecular FormulaC9H13N5S
Molecular Weight223.30 g/mol
Exact Mass223.09
IUPAC Name2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine
SMILESCc1nc(SCCN=[N+]=[N-])nc(C)c1C
InChIInChI=1S/C9H13N5S/c1-6-7(2)12-9(13-8(6)3)15-5-4-11-14-10/h4-5H2,1-3H3
InChIKeyTWKQUDUSRABIGK-UHFFFAOYSA-N
XLogP2.80
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine?
The IUPAC name of 2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine (CID 65043365) is 2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine.
What is the SMILES notation for 2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine?
The canonical SMILES for 2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine is Cc1nc(SCCN=[N+]=[N-])nc(C)c1C.
What is the InChIKey of 2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine?
The InChIKey is TWKQUDUSRABIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-6-7(2)12-9(13-8(6)3)15-5-4-11-14-10/h4-5H2,1-3H3.
What are the key properties of 2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine?
2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine has a molecular weight of 223.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine is sourced from PubChem (CID 65043365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).