4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

C22H19Cl2FN2O2S — CID 135948998

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C22H19Cl2FN2O2S/c1-12(2)20-18(10-15-16(23)4-3-5-17(15)24)26-22(27-21(20)29)30-11-19(28)13-6-8-14(25)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,26,27,29)
InChIKeyKYXDGAPMIBPIRR-UHFFFAOYSA-N
MW465.38 g/mol
LogP5.91
Rot. Bonds7

About 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135948998) has the molecular formula C22H19Cl2FN2O2S and a molecular weight of 465.38 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135948998
Molecular FormulaC22H19Cl2FN2O2S
Molecular Weight465.38 g/mol
Exact Mass464.05
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C22H19Cl2FN2O2S/c1-12(2)20-18(10-15-16(23)4-3-5-17(15)24)26-22(27-21(20)29)30-11-19(28)13-6-8-14(25)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,26,27,29)
InChIKeyKYXDGAPMIBPIRR-UHFFFAOYSA-N
XLogP5.91
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-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-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 135949010
4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949029
2-(2-chlorophenyl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 43412234
N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135871152
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135446020
2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 135871150
2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 705087
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135450709
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135465416
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135488914
4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 135483794

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 135948998) is 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is KYXDGAPMIBPIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O2S/c1-12(2)20-18(10-15-16(23)4-3-5-17(15)24)26-22(27-21(20)29)30-11-19(28)13-6-8-14(25)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,26,27,29).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 465.38 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135948998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).