4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

C16H18F2N2O2S — CID 155521490

IUPAC4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCOC(c1nc(SC(C)C)[nH]c(=O)c1C)c1c(F)cccc1F
InChIInChI=1S/C16H18F2N2O2S/c1-8(2)23-16-19-13(9(3)15(21)20-16)14(22-4)12-10(17)6-5-7-11(12)18/h5-8,14H,1-4H3,(H,19,20,21)
InChIKeyHBZMULNHSVXVKW-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.59
Rot. Bonds5

About 4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 155521490) has the molecular formula C16H18F2N2O2S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID155521490
Molecular FormulaC16H18F2N2O2S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCOC(c1nc(SC(C)C)[nH]c(=O)c1C)c1c(F)cccc1F
InChIInChI=1S/C16H18F2N2O2S/c1-8(2)23-16-19-13(9(3)15(21)20-16)14(22-4)12-10(17)6-5-7-11(12)18/h5-8,14H,1-4H3,(H,19,20,21)
InChIKeyHBZMULNHSVXVKW-UHFFFAOYSA-N
XLogP3.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzyl-2-(benzyloxymethylsulfanyl)-5-methyl-1H-pyrimidin-6-one
CID 135924220
2-butan-2-ylsulfanyl-4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
CID 155519119
2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
CID 155526123
4-[(R)-(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 155556176
4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 155563727
4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 155567608
benzyl 2-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135449278
N-hydroxy-6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanamide
CID 135541970
4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135797266
4-[(S)-(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 155524977
4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-(propylamino)-1H-pyrimidin-6-one
CID 155525635
4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 155531625

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 155521490) is 4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is COC(c1nc(SC(C)C)[nH]c(=O)c1C)c1c(F)cccc1F.
What is the InChIKey of 4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is HBZMULNHSVXVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2S/c1-8(2)23-16-19-13(9(3)15(21)20-16)14(22-4)12-10(17)6-5-7-11(12)18/h5-8,14H,1-4H3,(H,19,20,21).
What are the key properties of 4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 340.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 155521490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).