N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

C26H26N4O3S — CID 23832747

IUPACN-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCc1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)CSc3nc(C)cc(C)n3)C2=O)cc1
InChIInChI=1S/C26H26N4O3S/c1-17-9-11-21(12-10-17)30-23(31)14-22(25(30)33)29(15-20-7-5-4-6-8-20)24(32)16-34-26-27-18(2)13-19(3)28-26/h4-13,22H,14-16H2,1-3H3
InChIKeySUYVJPIFVLBQNZ-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.85
Rot. Bonds7

About N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (PubChem CID 23832747) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
PubChem CID23832747
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCc1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)CSc3nc(C)cc(C)n3)C2=O)cc1
InChIInChI=1S/C26H26N4O3S/c1-17-9-11-21(12-10-17)30-23(31)14-22(25(30)33)29(15-20-7-5-4-6-8-20)24(32)16-34-26-27-18(2)13-19(3)28-26/h4-13,22H,14-16H2,1-3H3
InChIKeySUYVJPIFVLBQNZ-UHFFFAOYSA-N
XLogP3.85
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The IUPAC name of N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (CID 23832747) is N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The canonical SMILES for N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is Cc1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)CSc3nc(C)cc(C)n3)C2=O)cc1.
What is the InChIKey of N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The InChIKey is SUYVJPIFVLBQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-17-9-11-21(12-10-17)30-23(31)14-22(25(30)33)29(15-20-7-5-4-6-8-20)24(32)16-34-26-27-18(2)13-19(3)28-26/h4-13,22H,14-16H2,1-3H3.
What are the key properties of N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide has a molecular weight of 474.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 23832747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).