4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine

C14H18F2N2O — CID 167593442

IUPAC4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine
SMILESCOc1cnc(C)nc1/C=C/C1CCC(F)(F)CC1
InChIInChI=1S/C14H18F2N2O/c1-10-17-9-13(19-2)12(18-10)4-3-11-5-7-14(15,16)8-6-11/h3-4,9,11H,5-8H2,1-2H3/b4-3+
InChIKeyISJCHICITIFEIA-ONEGZZNKSA-N
MW268.31 g/mol
LogP3.63
Rot. Bonds3

About 4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine

4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine (PubChem CID 167593442) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine.

Molecular Properties

Compound Name4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine
PubChem CID167593442
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine
SMILESCOc1cnc(C)nc1/C=C/C1CCC(F)(F)CC1
InChIInChI=1S/C14H18F2N2O/c1-10-17-9-13(19-2)12(18-10)4-3-11-5-7-14(15,16)8-6-11/h3-4,9,11H,5-8H2,1-2H3/b4-3+
InChIKeyISJCHICITIFEIA-ONEGZZNKSA-N
XLogP3.63
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine?
The IUPAC name of 4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine (CID 167593442) is 4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine.
What is the SMILES notation for 4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine?
The canonical SMILES for 4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine is COc1cnc(C)nc1/C=C/C1CCC(F)(F)CC1.
What is the InChIKey of 4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine?
The InChIKey is ISJCHICITIFEIA-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-10-17-9-13(19-2)12(18-10)4-3-11-5-7-14(15,16)8-6-11/h3-4,9,11H,5-8H2,1-2H3/b4-3+.
What are the key properties of 4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine?
4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine has a molecular weight of 268.31 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine is sourced from PubChem (CID 167593442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).