2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine

C13H17FN2O — CID 121499740

IUPAC2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine
SMILESCOc1nc(/C=C/C2CCCCC2)ncc1F
InChIInChI=1S/C13H17FN2O/c1-17-13-11(14)9-15-12(16-13)8-7-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3/b8-7+
InChIKeyKKKIKQGTAFVVJM-BQYQJAHWSA-N
MW236.29 g/mol
LogP3.22
Rot. Bonds3

About 2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine

2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine (PubChem CID 121499740) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine.

Molecular Properties

Compound Name2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine
PubChem CID121499740
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine
SMILESCOc1nc(/C=C/C2CCCCC2)ncc1F
InChIInChI=1S/C13H17FN2O/c1-17-13-11(14)9-15-12(16-13)8-7-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3/b8-7+
InChIKeyKKKIKQGTAFVVJM-BQYQJAHWSA-N
XLogP3.22
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine?
The IUPAC name of 2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine (CID 121499740) is 2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine.
What is the SMILES notation for 2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine?
The canonical SMILES for 2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine is COc1nc(/C=C/C2CCCCC2)ncc1F.
What is the InChIKey of 2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine?
The InChIKey is KKKIKQGTAFVVJM-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-17-13-11(14)9-15-12(16-13)8-7-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3/b8-7+.
What are the key properties of 2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine?
2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine has a molecular weight of 236.29 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-cyclohexylethenyl]-5-fluoro-4-methoxypyrimidine is sourced from PubChem (CID 121499740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).