5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one

C20H19FN2O2S — CID 2745285

IUPAC5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one
SMILESCc1ccc(CSc2nc(C)c(Oc3ccc(F)cc3)c(=O)n2C)cc1
InChIInChI=1S/C20H19FN2O2S/c1-13-4-6-15(7-5-13)12-26-20-22-14(2)18(19(24)23(20)3)25-17-10-8-16(21)9-11-17/h4-11H,12H2,1-3H3
InChIKeyLLRVFVFSYMBHBY-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.62
Rot. Bonds5

About 5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one

5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one (PubChem CID 2745285) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one
PubChem CID2745285
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one
SMILESCc1ccc(CSc2nc(C)c(Oc3ccc(F)cc3)c(=O)n2C)cc1
InChIInChI=1S/C20H19FN2O2S/c1-13-4-6-15(7-5-13)12-26-20-22-14(2)18(19(24)23(20)3)25-17-10-8-16(21)9-11-17/h4-11H,12H2,1-3H3
InChIKeyLLRVFVFSYMBHBY-UHFFFAOYSA-N
XLogP4.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one (CID 2745285) is 5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one is Cc1ccc(CSc2nc(C)c(Oc3ccc(F)cc3)c(=O)n2C)cc1.
What is the InChIKey of 5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one?
The InChIKey is LLRVFVFSYMBHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-13-4-6-15(7-5-13)12-26-20-22-14(2)18(19(24)23(20)3)25-17-10-8-16(21)9-11-17/h4-11H,12H2,1-3H3.
What are the key properties of 5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one?
5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one has a molecular weight of 370.45 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenoxy)-3,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-one is sourced from PubChem (CID 2745285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).