2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide

C21H20FN3O3S — CID 135885969

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN3O3S/c1-13-3-8-18(28-2)17(9-13)24-19(26)10-16-11-20(27)25-21(23-16)29-12-14-4-6-15(22)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyDAKURNAFIYXEQE-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.70
Rot. Bonds7

About 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide

2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 135885969) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID135885969
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN3O3S/c1-13-3-8-18(28-2)17(9-13)24-19(26)10-16-11-20(27)25-21(23-16)29-12-14-4-6-15(22)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyDAKURNAFIYXEQE-UHFFFAOYSA-N
XLogP3.70
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 135885969) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is DAKURNAFIYXEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-13-3-8-18(28-2)17(9-13)24-19(26)10-16-11-20(27)25-21(23-16)29-12-14-4-6-15(22)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,24,26)(H,23,25,27).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 413.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 135885969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).