2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine

C13H18FN5O3 — CID 139621519

IUPAC2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(OC2CCCCC2(F)CN=[N+]=[N-])n1
InChIInChI=1S/C13H18FN5O3/c1-20-10-7-11(21-2)18-12(17-10)22-9-5-3-4-6-13(9,14)8-16-19-15/h7,9H,3-6,8H2,1-2H3
InChIKeyODPQLFUUDAYYJO-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.83
Rot. Bonds6

About 2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine

2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine (PubChem CID 139621519) has the molecular formula C13H18FN5O3 and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine.

Molecular Properties

Compound Name2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine
PubChem CID139621519
Molecular FormulaC13H18FN5O3
Molecular Weight311.32 g/mol
Exact Mass311.14
IUPAC Name2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(OC2CCCCC2(F)CN=[N+]=[N-])n1
InChIInChI=1S/C13H18FN5O3/c1-20-10-7-11(21-2)18-12(17-10)22-9-5-3-4-6-13(9,14)8-16-19-15/h7,9H,3-6,8H2,1-2H3
InChIKeyODPQLFUUDAYYJO-UHFFFAOYSA-N
XLogP2.83
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
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-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine?
The IUPAC name of 2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine (CID 139621519) is 2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine.
What is the SMILES notation for 2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine?
The canonical SMILES for 2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine is COc1cc(OC)nc(OC2CCCCC2(F)CN=[N+]=[N-])n1.
What is the InChIKey of 2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine?
The InChIKey is ODPQLFUUDAYYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN5O3/c1-20-10-7-11(21-2)18-12(17-10)22-9-5-3-4-6-13(9,14)8-16-19-15/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine?
2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine has a molecular weight of 311.32 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azidomethyl)-2-fluorocyclohexyl]oxy-4,6-dimethoxypyrimidine is sourced from PubChem (CID 139621519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).