ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C30H30ClN3O5 — CID 98426511

About ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98426511) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98426511
• Molecular Formula: C30H30ClN3O5
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.19
• IUPAC Name: ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)N[C@@H](c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C30H30ClN3O5/c1-3-18-34-28(21-8-6-5-7-9-21)26(29(36)38-4-2)27(33-30(34)37)20-10-14-23(15-11-20)32-25(35)19-39-24-16-12-22(31)13-17-24/h5-17,27H,3-4,18-19H2,1-2H3,(H,32,35)(H,33,37)/t27-/m0/s1
• InChIKey: TUTYKHWRMGIQOX-MHZLTWQESA-N
• XLogP: 5.81
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 98426511) is ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)N[C@@H](c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)C(C(=O)OCC)=C1c1ccccc1.

What is the InChIKey of ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is TUTYKHWRMGIQOX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30ClN3O5/c1-3-18-34-28(21-8-6-5-7-9-21)26(29(36)38-4-2)27(33-30(34)37)20-10-14-23(15-11-20)32-25(35)19-39-24-16-12-22(31)13-17-24/h5-17,27H,3-4,18-19H2,1-2H3,(H,32,35)(H,33,37)/t27-/m0/s1.

What are the key properties of ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 548.04 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98426511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).