4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

C21H20F2N2O2S — CID 135442682

IUPAC4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(C)cc(OCCSc2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)c1
InChIInChI=1S/C21H20F2N2O2S/c1-13-8-14(2)10-16(9-13)27-6-7-28-21-24-15(12-20(26)25-21)11-17-18(22)4-3-5-19(17)23/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,24,25,26)
InChIKeyAXJBCLFGALVKLZ-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.43
Rot. Bonds7

About 4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135442682) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135442682
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(C)cc(OCCSc2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)c1
InChIInChI=1S/C21H20F2N2O2S/c1-13-8-14(2)10-16(9-13)27-6-7-28-21-24-15(12-20(26)25-21)11-17-18(22)4-3-5-19(17)23/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,24,25,26)
InChIKeyAXJBCLFGALVKLZ-UHFFFAOYSA-N
XLogP4.43
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
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 4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (CID 135442682) is 4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is Cc1cc(C)cc(OCCSc2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)c1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is AXJBCLFGALVKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c1-13-8-14(2)10-16(9-13)27-6-7-28-21-24-15(12-20(26)25-21)11-17-18(22)4-3-5-19(17)23/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 402.47 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135442682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).