2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide

C18H28ClN5O2S — CID 7265319

About 2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide

2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide (PubChem CID 7265319) has the molecular formula C18H28ClN5O2S and a molecular weight of 413.98 g/mol. Its IUPAC name is 2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
• PubChem CID: 7265319
• Molecular Formula: C18H28ClN5O2S
• Molecular Weight: 413.98 g/mol
• Exact Mass: 413.17
• IUPAC Name: 2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
• SMILES: CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCC(C)C)n2)C[C@H]1C
• InChI: InChI=1S/C18H28ClN5O2S/c1-12(2)5-6-20-17(26)11-27-18-21-15(19)9-16(22-18)23-7-8-24(14(4)25)13(3)10-23/h9,12-13H,5-8,10-11H2,1-4H3,(H,20,26)/t13-/m1/s1
• InChIKey: RVCWEXFKKQHPTE-CYBMUJFWSA-N
• XLogP: 2.44
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.98
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?

The IUPAC name of 2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide (CID 7265319) is 2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide.

What is the SMILES notation for 2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?

The canonical SMILES for 2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide is CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCC(C)C)n2)C[C@H]1C.

What is the InChIKey of 2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?

The InChIKey is RVCWEXFKKQHPTE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H28ClN5O2S/c1-12(2)5-6-20-17(26)11-27-18-21-15(19)9-16(22-18)23-7-8-24(14(4)25)13(3)10-23/h9,12-13H,5-8,10-11H2,1-4H3,(H,20,26)/t13-/m1/s1.

What are the key properties of 2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?

2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide has a molecular weight of 413.98 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 7265319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).