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

C30H29N5O4S — CID 136605584

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

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,4-diethoxybenzamide (PubChem CID 136605584) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,4-diethoxybenzamide.

Molecular Properties

• Compound Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,4-diethoxybenzamide
• PubChem CID: 136605584
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,4-diethoxybenzamide
• SMILES: CCOc1ccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1OCC
• InChI: InChI=1S/C30H29N5O4S/c1-4-38-24-14-13-21(17-25(24)39-5-2)28(36)32-27-18-23(26-12-9-15-40-26)34-35(27)30-31-19(3)22(29(37)33-30)16-20-10-7-6-8-11-20/h6-15,17-18H,4-5,16H2,1-3H3,(H,32,36)(H,31,33,37)
• InChIKey: REWSNIQJBHWLII-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-3,4-diethoxybenzamide?

The IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,4-diethoxybenzamide (CID 136605584) is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,4-diethoxybenzamide.

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

The canonical SMILES for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1OCC.

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

The InChIKey is REWSNIQJBHWLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-4-38-24-14-13-21(17-25(24)39-5-2)28(36)32-27-18-23(26-12-9-15-40-26)34-35(27)30-31-19(3)22(29(37)33-30)16-20-10-7-6-8-11-20/h6-15,17-18H,4-5,16H2,1-3H3,(H,32,36)(H,31,33,37).

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

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,4-diethoxybenzamide has a molecular weight of 555.66 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3,4-diethoxybenzamide is sourced from PubChem (CID 136605584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).