N-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide

C21H19N3O2S — CID 3588306

IUPACN-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide
SMILESCc1cc(C)nc(SC(NC(=O)c2ccccc2)C(=O)c2ccccc2)n1
InChIInChI=1S/C21H19N3O2S/c1-14-13-15(2)23-21(22-14)27-20(18(25)16-9-5-3-6-10-16)24-19(26)17-11-7-4-8-12-17/h3-13,20H,1-2H3,(H,24,26)
InChIKeyQIJSSQJBPLLYCQ-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.82
Rot. Bonds6

About N-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide

N-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide (PubChem CID 3588306) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide
PubChem CID3588306
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC NameN-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide
SMILESCc1cc(C)nc(SC(NC(=O)c2ccccc2)C(=O)c2ccccc2)n1
InChIInChI=1S/C21H19N3O2S/c1-14-13-15(2)23-21(22-14)27-20(18(25)16-9-5-3-6-10-16)24-19(26)17-11-7-4-8-12-17/h3-13,20H,1-2H3,(H,24,26)
InChIKeyQIJSSQJBPLLYCQ-UHFFFAOYSA-N
XLogP3.82
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide?
The IUPAC name of N-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide (CID 3588306) is N-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide.
What is the SMILES notation for N-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide?
The canonical SMILES for N-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide is Cc1cc(C)nc(SC(NC(=O)c2ccccc2)C(=O)c2ccccc2)n1.
What is the InChIKey of N-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide?
The InChIKey is QIJSSQJBPLLYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-14-13-15(2)23-21(22-14)27-20(18(25)16-9-5-3-6-10-16)24-19(26)17-11-7-4-8-12-17/h3-13,20H,1-2H3,(H,24,26).
What are the key properties of N-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide?
N-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide has a molecular weight of 377.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxo-2-phenylethyl]benzamide is sourced from PubChem (CID 3588306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).