ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate

C25H25N5O4S — CID 136605681

About ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate

ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate (PubChem CID 136605681) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate
• PubChem CID: 136605681
• Molecular Formula: C25H25N5O4S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.16
• IUPAC Name: ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1
• InChI: InChI=1S/C25H25N5O4S/c1-3-34-23(32)12-11-22(31)27-21-15-19(20-10-7-13-35-20)29-30(21)25-26-16(2)18(24(33)28-25)14-17-8-5-4-6-9-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,27,31)(H,26,28,33)
• InChIKey: DQUYMDCJGXNFGE-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate (CID 136605681) is ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1.

What is the InChIKey of ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate?

The InChIKey is DQUYMDCJGXNFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-3-34-23(32)12-11-22(31)27-21-15-19(20-10-7-13-35-20)29-30(21)25-26-16(2)18(24(33)28-25)14-17-8-5-4-6-9-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,27,31)(H,26,28,33).

What are the key properties of ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate?

ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate has a molecular weight of 491.57 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 136605681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).