2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid

C28H28N2O3S — CID 135892623

About 2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid

2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid (PubChem CID 135892623) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
• PubChem CID: 135892623
• Molecular Formula: C28H28N2O3S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.18
• IUPAC Name: 2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
• SMILES: CCCCc1nc(CCc2ccsc2)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C28H28N2O3S/c1-2-3-8-25-24(27(31)30-26(29-25)14-11-20-15-16-34-18-20)17-19-9-12-21(13-10-19)22-6-4-5-7-23(22)28(32)33/h4-7,9-10,12-13,15-16,18H,2-3,8,11,14,17H2,1H3,(H,32,33)(H,29,30,31)
• InChIKey: XKKXFNGQHIESER-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 83.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid (CID 135892623) is 2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid is CCCCc1nc(CCc2ccsc2)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?

The InChIKey is XKKXFNGQHIESER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-2-3-8-25-24(27(31)30-26(29-25)14-11-20-15-16-34-18-20)17-19-9-12-21(13-10-19)22-6-4-5-7-23(22)28(32)33/h4-7,9-10,12-13,15-16,18H,2-3,8,11,14,17H2,1H3,(H,32,33)(H,29,30,31).

What are the key properties of 2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?

2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid has a molecular weight of 472.61 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 135892623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).