4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

C21H18F2N2O3S — CID 135949036

IUPAC4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H18F2N2O3S/c1-12-18(10-15-16(22)4-3-5-17(15)23)24-21(25-20(12)27)29-11-19(26)13-6-8-14(28-2)9-7-13/h3-9H,10-11H2,1-2H3,(H,24,25,27)
InChIKeyZQFIJUAVKZEDCE-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.93
Rot. Bonds7

About 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135949036) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID135949036
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H18F2N2O3S/c1-12-18(10-15-16(22)4-3-5-17(15)23)24-21(25-20(12)27)29-11-19(26)13-6-8-14(28-2)9-7-13/h3-9H,10-11H2,1-2H3,(H,24,25,27)
InChIKeyZQFIJUAVKZEDCE-UHFFFAOYSA-N
XLogP3.93
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135797267
4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797268
4(3H)-Pyrimidinone, 6-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methyl]thio]-5-methyl-
CID 135931702
4-(cyclohexylmethyl)-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955871
6-Benzyl-5-methyl-2-(3-methoxybenzylthio)pyrimidin-4(3H)-one
CID 136086744
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797293
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135797342
HIV-1 inhibitor-61
CID 135931703
4-[(2,6-dichlorophenyl)methyl]-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135949019
4-[(2-chloro-6-fluoro-phenyl)methyl]-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135949032
4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955977
6-Hydroxy-2-isobutylsulfanyl-5-(4-methoxy-benzyl)-3H-pyrimidin-4-one
CID 846110

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135949036) is 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is COc1ccc(C(=O)CSc2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is ZQFIJUAVKZEDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-12-18(10-15-16(22)4-3-5-17(15)23)24-21(25-20(12)27)29-11-19(26)13-6-8-14(28-2)9-7-13/h3-9H,10-11H2,1-2H3,(H,24,25,27).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 416.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135949036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).