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

C29H27N5O2S — CID 136605644

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

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide (PubChem CID 136605644) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide
• PubChem CID: 136605644
• Molecular Formula: C29H27N5O2S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.19
• IUPAC Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide
• SMILES: CCC(C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C29H27N5O2S/c1-3-22(21-13-8-5-9-14-21)27(35)31-26-18-24(25-15-10-16-37-25)33-34(26)29-30-19(2)23(28(36)32-29)17-20-11-6-4-7-12-20/h4-16,18,22H,3,17H2,1-2H3,(H,31,35)(H,30,32,36)
• InChIKey: CVUYURZVGMOSFE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	5.72
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]-2-phenylbutanamide?

The IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide (CID 136605644) is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide.

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

The canonical SMILES for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide is CCC(C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1)c1ccccc1.

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

The InChIKey is CVUYURZVGMOSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-3-22(21-13-8-5-9-14-21)27(35)31-26-18-24(25-15-10-16-37-25)33-34(26)29-30-19(2)23(28(36)32-29)17-20-11-6-4-7-12-20/h4-16,18,22H,3,17H2,1-2H3,(H,31,35)(H,30,32,36).

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

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide has a molecular weight of 509.64 g/mol, XLogP of 5.72, 8 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]-2-phenylbutanamide is sourced from PubChem (CID 136605644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).