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

C20H15Cl2FN2O2S — CID 135948995

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C20H15Cl2FN2O2S/c1-11-17(9-14-15(21)3-2-4-16(14)22)24-20(25-19(11)27)28-10-18(26)12-5-7-13(23)8-6-12/h2-8H,9-10H2,1H3,(H,24,25,27)
InChIKeyHWIFQRALGVDPLS-UHFFFAOYSA-N
MW437.32 g/mol
LogP5.09
Rot. Bonds6

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

4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135948995) has the molecular formula C20H15Cl2FN2O2S and a molecular weight of 437.32 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID135948995
Molecular FormulaC20H15Cl2FN2O2S
Molecular Weight437.32 g/mol
Exact Mass436.02
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C20H15Cl2FN2O2S/c1-11-17(9-14-15(21)3-2-4-16(14)22)24-20(25-19(11)27)28-10-18(26)12-5-7-13(23)8-6-12/h2-8H,9-10H2,1H3,(H,24,25,27)
InChIKeyHWIFQRALGVDPLS-UHFFFAOYSA-N
XLogP5.09
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.32
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135948995) is 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is Cc1c(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-methyl-1H-pyrimidin-6-one?
The InChIKey is HWIFQRALGVDPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN2O2S/c1-11-17(9-14-15(21)3-2-4-16(14)22)24-20(25-19(11)27)28-10-18(26)12-5-7-13(23)8-6-12/h2-8H,9-10H2,1H3,(H,24,25,27).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 437.32 g/mol, XLogP of 5.09, 6 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-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135948995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).