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

C22H19N3O5 — CID 7717042

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

ethyl (4S)-6-[(4-cyanobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7717042) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is ethyl (4S)-6-[(4-cyanobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[(4-cyanobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7717042
• Molecular Formula: C22H19N3O5
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.13
• IUPAC Name: ethyl (4S)-6-[(4-cyanobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2ccc(C#N)cc2)NC(=O)N[C@H]1c1ccccc1
• InChI: InChI=1S/C22H19N3O5/c1-2-29-21(27)18-17(13-30-20(26)16-10-8-14(12-23)9-11-16)24-22(28)25-19(18)15-6-4-3-5-7-15/h3-11,19H,2,13H2,1H3,(H2,24,25,28)/t19-/m0/s1
• InChIKey: KOXDKPQTMMAZLE-IBGZPJMESA-N
• XLogP: 2.59
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-6-[(4-cyanobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7717042) is ethyl (4S)-6-[(4-cyanobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-6-[(4-cyanobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(C#N)cc2)NC(=O)N[C@H]1c1ccccc1.

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

The InChIKey is KOXDKPQTMMAZLE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19N3O5/c1-2-29-21(27)18-17(13-30-20(26)16-10-8-14(12-23)9-11-16)24-22(28)25-19(18)15-6-4-3-5-7-15/h3-11,19H,2,13H2,1H3,(H2,24,25,28)/t19-/m0/s1.

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

ethyl (4S)-6-[(4-cyanobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[(4-cyanobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7717042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).