N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide

C21H19N3O3S — CID 4215260

IUPACN-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
SMILESCSc1nc(C)cc(OC(NC(=O)c2ccccc2)C(=O)c2ccccc2)n1
InChIInChI=1S/C21H19N3O3S/c1-14-13-17(23-21(22-14)28-2)27-20(18(25)15-9-5-3-6-10-15)24-19(26)16-11-7-4-8-12-16/h3-13,20H,1-2H3,(H,24,26)
InChIKeyZSZYZGNPOAMGGY-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.52
Rot. Bonds7

About N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide

N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide (PubChem CID 4215260) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
PubChem CID4215260
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
SMILESCSc1nc(C)cc(OC(NC(=O)c2ccccc2)C(=O)c2ccccc2)n1
InChIInChI=1S/C21H19N3O3S/c1-14-13-17(23-21(22-14)28-2)27-20(18(25)15-9-5-3-6-10-15)24-19(26)16-11-7-4-8-12-16/h3-13,20H,1-2H3,(H,24,26)
InChIKeyZSZYZGNPOAMGGY-UHFFFAOYSA-N
XLogP3.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide?
The IUPAC name of N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide (CID 4215260) is N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide.
What is the SMILES notation for N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide?
The canonical SMILES for N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide is CSc1nc(C)cc(OC(NC(=O)c2ccccc2)C(=O)c2ccccc2)n1.
What is the InChIKey of N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide?
The InChIKey is ZSZYZGNPOAMGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14-13-17(23-21(22-14)28-2)27-20(18(25)15-9-5-3-6-10-15)24-19(26)16-11-7-4-8-12-16/h3-13,20H,1-2H3,(H,24,26).
What are the key properties of N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide?
N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide has a molecular weight of 393.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide is sourced from PubChem (CID 4215260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).