4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one

C16H16F2N2O2 — CID 135725534

IUPAC4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(/C=C/c2ccccc2OC(F)F)cc(=O)[nH]1
InChIInChI=1S/C16H16F2N2O2/c1-10(2)15-19-12(9-14(21)20-15)8-7-11-5-3-4-6-13(11)22-16(17)18/h3-10,16H,1-2H3,(H,19,20,21)/b8-7+
InChIKeyWHFZKMIVAIFDTN-BQYQJAHWSA-N
MW306.31 g/mol
LogP3.67
Rot. Bonds5

About 4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one

4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135725534) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135725534
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Name4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(/C=C/c2ccccc2OC(F)F)cc(=O)[nH]1
InChIInChI=1S/C16H16F2N2O2/c1-10(2)15-19-12(9-14(21)20-15)8-7-11-5-3-4-6-13(11)22-16(17)18/h3-10,16H,1-2H3,(H,19,20,21)/b8-7+
InChIKeyWHFZKMIVAIFDTN-BQYQJAHWSA-N
XLogP3.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-propan-2-yl-4-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidin-6-one
CID 135725522
2-[(2E)-2-[[2-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135676351
4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 135725564
4-(2-methoxyphenyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136691878
7-chloro-2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]quinoline
CID 18276488
(E)-4-[2-(difluoromethoxy)phenyl]but-3-en-2-amine
CID 103091591
4-(2-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136883194
4-(5-fluoro-2-methoxyphenyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136769281
3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
1-[2-(difluoromethoxy)phenyl]-N-[[2-(difluoromethoxy)phenyl]methylideneamino]methanimine
CID 2341684
4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578645
3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169455478

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one (CID 135725534) is 4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(/C=C/c2ccccc2OC(F)F)cc(=O)[nH]1.
What is the InChIKey of 4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is WHFZKMIVAIFDTN-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16F2N2O2/c1-10(2)15-19-12(9-14(21)20-15)8-7-11-5-3-4-6-13(11)22-16(17)18/h3-10,16H,1-2H3,(H,19,20,21)/b8-7+.
What are the key properties of 4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 306.31 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135725534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).