2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine

C15H20F2N2O2 — CID 59876052

IUPAC2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(/C=C/C2COC(F)(F)OC2)nc1
InChIInChI=1S/C15H20F2N2O2/c1-2-3-4-5-12-8-18-14(19-9-12)7-6-13-10-20-15(16,17)21-11-13/h6-9,13H,2-5,10-11H2,1H3/b7-6+
InChIKeyIXEXAVTYJSBWTR-VOTSOKGWSA-N
MW298.33 g/mol
LogP3.44
Rot. Bonds6

About 2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine

2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine (PubChem CID 59876052) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine
PubChem CID59876052
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(/C=C/C2COC(F)(F)OC2)nc1
InChIInChI=1S/C15H20F2N2O2/c1-2-3-4-5-12-8-18-14(19-9-12)7-6-13-10-20-15(16,17)21-11-13/h6-9,13H,2-5,10-11H2,1H3/b7-6+
InChIKeyIXEXAVTYJSBWTR-VOTSOKGWSA-N
XLogP3.44
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.44
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 2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine (CID 59876052) is 2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine is CCCCCc1cnc(/C=C/C2COC(F)(F)OC2)nc1.
What is the InChIKey of 2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine?
The InChIKey is IXEXAVTYJSBWTR-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-2-3-4-5-12-8-18-14(19-9-12)7-6-13-10-20-15(16,17)21-11-13/h6-9,13H,2-5,10-11H2,1H3/b7-6+.
What are the key properties of 2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine?
2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine has a molecular weight of 298.33 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,2-difluoro-1,3-dioxan-5-yl)ethenyl]-5-pentylpyrimidine is sourced from PubChem (CID 59876052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).