5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one

C20H18ClFN2OS — CID 23395752

IUPAC5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one
SMILESCCn1cc(Cc2ccc(Cl)cc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C20H18ClFN2OS/c1-2-24-12-16(11-14-3-7-17(21)8-4-14)19(25)23-20(24)26-13-15-5-9-18(22)10-6-15/h3-10,12H,2,11,13H2,1H3
InChIKeyLNXXRESFZCVPQG-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.94
Rot. Bonds6

About 5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one

5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one (PubChem CID 23395752) has the molecular formula C20H18ClFN2OS and a molecular weight of 388.90 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one
PubChem CID23395752
Molecular FormulaC20H18ClFN2OS
Molecular Weight388.90 g/mol
Exact Mass388.08
IUPAC Name5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one
SMILESCCn1cc(Cc2ccc(Cl)cc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C20H18ClFN2OS/c1-2-24-12-16(11-14-3-7-17(21)8-4-14)19(25)23-20(24)26-13-15-5-9-18(22)10-6-15/h3-10,12H,2,11,13H2,1H3
InChIKeyLNXXRESFZCVPQG-UHFFFAOYSA-N
XLogP4.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one (CID 23395752) is 5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one is CCn1cc(Cc2ccc(Cl)cc2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one?
The InChIKey is LNXXRESFZCVPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2OS/c1-2-24-12-16(11-14-3-7-17(21)8-4-14)19(25)23-20(24)26-13-15-5-9-18(22)10-6-15/h3-10,12H,2,11,13H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one?
5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one has a molecular weight of 388.90 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one is sourced from PubChem (CID 23395752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).