2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H24N2O4 — CID 1268701

About 2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1268701) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 1268701
• Molecular Formula: C22H24N2O4
• Molecular Weight: 380.44 g/mol
• Exact Mass: 380.17
• IUPAC Name: 2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)c1
• InChI: InChI=1S/C22H24N2O4/c1-3-27-18-11-7-10-17(14-18)20-19(15(2)23-22(26)24-20)21(25)28-13-12-16-8-5-4-6-9-16/h4-11,14,20H,3,12-13H2,1-2H3,(H2,23,24,26)/t20-/m0/s1
• InChIKey: NNBIYDMEUHZWEY-FQEVSTJZSA-N
• XLogP: 3.50
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.44
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of 2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1268701) is 2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for 2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for 2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)c1.

What is the InChIKey of 2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is NNBIYDMEUHZWEY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-3-27-18-11-7-10-17(14-18)20-19(15(2)23-22(26)24-20)21(25)28-13-12-16-8-5-4-6-9-16/h4-11,14,20H,3,12-13H2,1-2H3,(H2,23,24,26)/t20-/m0/s1.

What are the key properties of 2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1268701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).