5-fluoro-2,4-dihexadecoxypyrimidine

C36H67FN2O2 — CID 13061617

IUPAC5-fluoro-2,4-dihexadecoxypyrimidine
SMILESCCCCCCCCCCCCCCCCOc1ncc(F)c(OCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C36H67FN2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-35-34(37)33-38-36(39-35)41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3
InChIKeyZBVXJWHEULFSCQ-UHFFFAOYSA-N
MW578.94 g/mol
LogP12.34
Rot. Bonds32

About 5-fluoro-2,4-dihexadecoxypyrimidine

5-fluoro-2,4-dihexadecoxypyrimidine (PubChem CID 13061617) has the molecular formula C36H67FN2O2 and a molecular weight of 578.94 g/mol. Its IUPAC name is 5-fluoro-2,4-dihexadecoxypyrimidine.

Molecular Properties

Compound Name5-fluoro-2,4-dihexadecoxypyrimidine
PubChem CID13061617
Molecular FormulaC36H67FN2O2
Molecular Weight578.94 g/mol
Exact Mass578.52
IUPAC Name5-fluoro-2,4-dihexadecoxypyrimidine
SMILESCCCCCCCCCCCCCCCCOc1ncc(F)c(OCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C36H67FN2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-35-34(37)33-38-36(39-35)41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3
InChIKeyZBVXJWHEULFSCQ-UHFFFAOYSA-N
XLogP12.34
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.94
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,4-dihexadecoxypyrimidine?
The IUPAC name of 5-fluoro-2,4-dihexadecoxypyrimidine (CID 13061617) is 5-fluoro-2,4-dihexadecoxypyrimidine.
What is the SMILES notation for 5-fluoro-2,4-dihexadecoxypyrimidine?
The canonical SMILES for 5-fluoro-2,4-dihexadecoxypyrimidine is CCCCCCCCCCCCCCCCOc1ncc(F)c(OCCCCCCCCCCCCCCCC)n1.
What is the InChIKey of 5-fluoro-2,4-dihexadecoxypyrimidine?
The InChIKey is ZBVXJWHEULFSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67FN2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-35-34(37)33-38-36(39-35)41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3.
What are the key properties of 5-fluoro-2,4-dihexadecoxypyrimidine?
5-fluoro-2,4-dihexadecoxypyrimidine has a molecular weight of 578.94 g/mol, XLogP of 12.34, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,4-dihexadecoxypyrimidine is sourced from PubChem (CID 13061617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).