3-(dimethylamino)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

C21H20N6O2S — CID 136636628

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

3-(dimethylamino)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 136636628) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• PubChem CID: 136636628
• Molecular Formula: C21H20N6O2S
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.14
• IUPAC Name: 3-(dimethylamino)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• SMILES: Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cccc(N(C)C)c2)n1
• InChI: InChI=1S/C21H20N6O2S/c1-13-10-19(28)24-21(22-13)27-18(12-16(25-27)17-8-5-9-30-17)23-20(29)14-6-4-7-15(11-14)26(2)3/h4-12H,1-3H3,(H,23,29)(H,22,24,28)
• InChIKey: BVAISIWOTWUASV-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.50
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(dimethylamino)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 136636628) is 3-(dimethylamino)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

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

The canonical SMILES for 3-(dimethylamino)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cccc(N(C)C)c2)n1.

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

The InChIKey is BVAISIWOTWUASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-13-10-19(28)24-21(22-13)27-18(12-16(25-27)17-8-5-9-30-17)23-20(29)14-6-4-7-15(11-14)26(2)3/h4-12H,1-3H3,(H,23,29)(H,22,24,28).

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

3-(dimethylamino)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 420.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 136636628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).