2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C21H25N5O3S — CID 136685178

About 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 136685178) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• PubChem CID: 136685178
• Molecular Formula: C21H25N5O3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• SMILES: CCCCc1cc(=O)[nH]c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1
• InChI: InChI=1S/C21H25N5O3S/c1-4-5-9-15-12-17(27)24-21(22-15)30-13-18(28)23-19-14(2)25(3)26(20(19)29)16-10-7-6-8-11-16/h6-8,10-12H,4-5,9,13H2,1-3H3,(H,23,28)(H,22,24,27)
• InChIKey: GFQQZHDETGWPBR-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 101.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The IUPAC name of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 136685178) is 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

What is the SMILES notation for 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The canonical SMILES for 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is CCCCc1cc(=O)[nH]c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1.

What is the InChIKey of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The InChIKey is GFQQZHDETGWPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-4-5-9-15-12-17(27)24-21(22-15)30-13-18(28)23-19-14(2)25(3)26(20(19)29)16-10-7-6-8-11-16/h6-8,10-12H,4-5,9,13H2,1-3H3,(H,23,28)(H,22,24,27).

What are the key properties of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 427.53 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 136685178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).