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

C31H31N3O4 — CID 93098513

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

ethyl (6S)-2-oxo-4-phenyl-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93098513) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is ethyl (6S)-2-oxo-4-phenyl-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-oxo-4-phenyl-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93098513
• Molecular Formula: C31H31N3O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.23
• IUPAC Name: ethyl (6S)-2-oxo-4-phenyl-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)N[C@@H](c2cccc(NC(=O)/C=C/c3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C31H31N3O4/c1-3-20-34-29(23-14-9-6-10-15-23)27(30(36)38-4-2)28(33-31(34)37)24-16-11-17-25(21-24)32-26(35)19-18-22-12-7-5-8-13-22/h5-19,21,28H,3-4,20H2,1-2H3,(H,32,35)(H,33,37)/b19-18+/t28-/m0/s1
• InChIKey: ZLRMESACJFMRSN-YZHQAQFHSA-N
• XLogP: 5.79
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-2-oxo-4-phenyl-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 93098513) is ethyl (6S)-2-oxo-4-phenyl-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-2-oxo-4-phenyl-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)N[C@@H](c2cccc(NC(=O)/C=C/c3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1.

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

The InChIKey is ZLRMESACJFMRSN-YZHQAQFHSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-3-20-34-29(23-14-9-6-10-15-23)27(30(36)38-4-2)28(33-31(34)37)24-16-11-17-25(21-24)32-26(35)19-18-22-12-7-5-8-13-22/h5-19,21,28H,3-4,20H2,1-2H3,(H,32,35)(H,33,37)/b19-18+/t28-/m0/s1.

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

ethyl (6S)-2-oxo-4-phenyl-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-oxo-4-phenyl-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93098513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).