ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H23N3O6 — CID 41251002

About ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41251002) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 41251002
• Molecular Formula: C23H23N3O6
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.16
• IUPAC Name: ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2cccc(NC(C)=O)c2)NC(=O)N[C@@H]1c1ccccc1
• InChI: InChI=1S/C23H23N3O6/c1-3-31-22(29)19-18(25-23(30)26-20(19)15-8-5-4-6-9-15)13-32-21(28)16-10-7-11-17(12-16)24-14(2)27/h4-12,20H,3,13H2,1-2H3,(H,24,27)(H2,25,26,30)/t20-/m1/s1
• InChIKey: XMXKDUMLYQOFIZ-HXUWFJFHSA-N
• XLogP: 2.67
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41251002) is ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cccc(NC(C)=O)c2)NC(=O)N[C@@H]1c1ccccc1.

What is the InChIKey of ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is XMXKDUMLYQOFIZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-3-31-22(29)19-18(25-23(30)26-20(19)15-8-5-4-6-9-15)13-32-21(28)16-10-7-11-17(12-16)24-14(2)27/h4-12,20H,3,13H2,1-2H3,(H,24,27)(H2,25,26,30)/t20-/m1/s1.

What are the key properties of ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41251002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).