N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide

C17H18Cl3N3OS — CID 4096605

About N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide

N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide (PubChem CID 4096605) has the molecular formula C17H18Cl3N3OS and a molecular weight of 418.78 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide.

Molecular Properties

• Compound Name: N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide
• PubChem CID: 4096605
• Molecular Formula: C17H18Cl3N3OS
• Molecular Weight: 418.78 g/mol
• Exact Mass: 417.02
• IUPAC Name: N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide
• SMILES: Cc1cc(SC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)nc(C(C)C)n1
• InChI: InChI=1S/C17H18Cl3N3OS/c1-10(2)14-21-11(3)9-13(22-14)25-16(17(18,19)20)23-15(24)12-7-5-4-6-8-12/h4-10,16H,1-3H3,(H,23,24)
• InChIKey: ITVRTRGXOJTNSM-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.78
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide?

The IUPAC name of N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide (CID 4096605) is N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide.

What is the SMILES notation for N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide?

The canonical SMILES for N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide is Cc1cc(SC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)nc(C(C)C)n1.

What is the InChIKey of N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide?

The InChIKey is ITVRTRGXOJTNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3N3OS/c1-10(2)14-21-11(3)9-13(22-14)25-16(17(18,19)20)23-15(24)12-7-5-4-6-8-12/h4-10,16H,1-3H3,(H,23,24).

What are the key properties of N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide?

N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide has a molecular weight of 418.78 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide is sourced from PubChem (CID 4096605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).