3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one

C18H14ClFN2OS — CID 7748257

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
SMILESCSc1nc(-c2ccccc2)cc(=O)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C18H14ClFN2OS/c1-24-18-21-16(12-6-3-2-4-7-12)10-17(23)22(18)11-13-14(19)8-5-9-15(13)20/h2-10H,11H2,1H3
InChIKeyRKGPRWVNOKEWFR-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.47
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one

3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one (PubChem CID 7748257) has the molecular formula C18H14ClFN2OS and a molecular weight of 360.84 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
PubChem CID7748257
Molecular FormulaC18H14ClFN2OS
Molecular Weight360.84 g/mol
Exact Mass360.05
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
SMILESCSc1nc(-c2ccccc2)cc(=O)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C18H14ClFN2OS/c1-24-18-21-16(12-6-3-2-4-7-12)10-17(23)22(18)11-13-14(19)8-5-9-15(13)20/h2-10H,11H2,1H3
InChIKeyRKGPRWVNOKEWFR-UHFFFAOYSA-N
XLogP4.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
CID 7748253
3-[(2,6-dichlorophenyl)methyl]-2-methyl-6-phenylpyrimidin-4-one
CID 7747856
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one
CID 7748642
1-[(2-chloro-6-fluorophenyl)methyl]-4-methylquinolin-2-one
CID 39767907
1-[(2,6-dichlorophenyl)methyl]-2-methylsulfanylbenzimidazole
CID 804558
3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole
CID 19615601
3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
CID 7748815
5-[(2-chloro-6-fluorophenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 53331782
2-[(2-chloro-6-fluorophenyl)methyl]pyridazin-3-one
CID 99844131
2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-fluorophenyl)pyridazin-3-one
CID 51044457
1-[(2-chloro-6-fluorophenyl)methyl]benzimidazole-2-carbaldehyde
CID 53262926
3-(2-amino-2-phenylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one
CID 22327242

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one (CID 7748257) is 3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one is CSc1nc(-c2ccccc2)cc(=O)n1Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one?
The InChIKey is RKGPRWVNOKEWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2OS/c1-24-18-21-16(12-6-3-2-4-7-12)10-17(23)22(18)11-13-14(19)8-5-9-15(13)20/h2-10H,11H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one?
3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one has a molecular weight of 360.84 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one is sourced from PubChem (CID 7748257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).