2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide

C20H17ClFN3O2S — CID 135952748

IUPAC2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3cccc(Cl)c3)n2)cc1F
InChIInChI=1S/C20H17ClFN3O2S/c1-12-5-6-15(8-17(12)22)23-18(26)9-16-10-19(27)25-20(24-16)28-11-13-3-2-4-14(21)7-13/h2-8,10H,9,11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyOETRRFSVDJDBSU-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.34
Rot. Bonds6

About 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide

2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 135952748) has the molecular formula C20H17ClFN3O2S and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID135952748
Molecular FormulaC20H17ClFN3O2S
Molecular Weight417.89 g/mol
Exact Mass417.07
IUPAC Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3cccc(Cl)c3)n2)cc1F
InChIInChI=1S/C20H17ClFN3O2S/c1-12-5-6-15(8-17(12)22)23-18(26)9-16-10-19(27)25-20(24-16)28-11-13-3-2-4-14(21)7-13/h2-8,10H,9,11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyOETRRFSVDJDBSU-UHFFFAOYSA-N
XLogP4.34
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 135952748) is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3cccc(Cl)c3)n2)cc1F.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is OETRRFSVDJDBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2S/c1-12-5-6-15(8-17(12)22)23-18(26)9-16-10-19(27)25-20(24-16)28-11-13-3-2-4-14(21)7-13/h2-8,10H,9,11H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 417.89 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 135952748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).