N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

C23H25N3O3S — CID 136687420

About N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 136687420) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
• PubChem CID: 136687420
• Molecular Formula: C23H25N3O3S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
• SMILES: CCc1cccc(C)c1NC(=O)C(C)Sc1nc(COc2ccccc2)cc(=O)[nH]1
• InChI: InChI=1S/C23H25N3O3S/c1-4-17-10-8-9-15(2)21(17)26-22(28)16(3)30-23-24-18(13-20(27)25-23)14-29-19-11-6-5-7-12-19/h5-13,16H,4,14H2,1-3H3,(H,26,28)(H,24,25,27)
• InChIKey: VOZGQLLWDVIRIQ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?

The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (CID 136687420) is N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?

The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is CCc1cccc(C)c1NC(=O)C(C)Sc1nc(COc2ccccc2)cc(=O)[nH]1.

What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?

The InChIKey is VOZGQLLWDVIRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-4-17-10-8-9-15(2)21(17)26-22(28)16(3)30-23-24-18(13-20(27)25-23)14-29-19-11-6-5-7-12-19/h5-13,16H,4,14H2,1-3H3,(H,26,28)(H,24,25,27).

What are the key properties of N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?

N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 423.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 136687420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).