2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one

C20H18ClFN2OS — CID 7225377

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(SCc2ccc(Cl)cc2)n(C)c(=O)c1Cc1cccc(F)c1
InChIInChI=1S/C20H18ClFN2OS/c1-13-18(11-15-4-3-5-17(22)10-15)19(25)24(2)20(23-13)26-12-14-6-8-16(21)9-7-14/h3-10H,11-12H2,1-2H3
InChIKeyPOKXSZHMFRJPNQ-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.76
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one

2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one (PubChem CID 7225377) has the molecular formula C20H18ClFN2OS and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one
PubChem CID7225377
Molecular FormulaC20H18ClFN2OS
Molecular Weight388.90 g/mol
Exact Mass388.08
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(SCc2ccc(Cl)cc2)n(C)c(=O)c1Cc1cccc(F)c1
InChIInChI=1S/C20H18ClFN2OS/c1-13-18(11-15-4-3-5-17(22)10-15)19(25)24(2)20(23-13)26-12-14-6-8-16(21)9-7-14/h3-10H,11-12H2,1-2H3
InChIKeyPOKXSZHMFRJPNQ-UHFFFAOYSA-N
XLogP4.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one (CID 7225377) is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one is Cc1nc(SCc2ccc(Cl)cc2)n(C)c(=O)c1Cc1cccc(F)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one?
The InChIKey is POKXSZHMFRJPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2OS/c1-13-18(11-15-4-3-5-17(22)10-15)19(25)24(2)20(23-13)26-12-14-6-8-16(21)9-7-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one has a molecular weight of 388.90 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 7225377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).