N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide

C28H25N5O2S — CID 136605570

About N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide (PubChem CID 136605570) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide
• PubChem CID: 136605570
• Molecular Formula: C28H25N5O2S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.17
• IUPAC Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide
• SMILES: Cc1cc(C)cc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1
• InChI: InChI=1S/C28H25N5O2S/c1-17-12-18(2)14-21(13-17)26(34)30-25-16-23(24-10-7-11-36-24)32-33(25)28-29-19(3)22(27(35)31-28)15-20-8-5-4-6-9-20/h4-14,16H,15H2,1-3H3,(H,30,34)(H,29,31,35)
• InChIKey: XGEAQUZQKHQYFG-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide (CID 136605570) is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide.

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

The canonical SMILES for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1.

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

The InChIKey is XGEAQUZQKHQYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-17-12-18(2)14-21(13-17)26(34)30-25-16-23(24-10-7-11-36-24)32-33(25)28-29-19(3)22(27(35)31-28)15-20-8-5-4-6-9-20/h4-14,16H,15H2,1-3H3,(H,30,34)(H,29,31,35).

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

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide has a molecular weight of 495.61 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide is sourced from PubChem (CID 136605570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).