ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

C32H32N4O6 — CID 98410981

About ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98410981) has the molecular formula C32H32N4O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98410981
• Molecular Formula: C32H32N4O6
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.23
• IUPAC Name: ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCN1C(=O)N[C@H](c2cccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C32H32N4O6/c1-3-5-20-35-30(23-10-7-6-8-11-23)28(31(38)42-4-2)29(34-32(35)39)24-12-9-13-25(21-24)33-27(37)19-16-22-14-17-26(18-15-22)36(40)41/h6-19,21,29H,3-5,20H2,1-2H3,(H,33,37)(H,34,39)/b19-16+/t29-/m1/s1
• InChIKey: GPAMISSCBZOOCF-UBPRFZKSSA-N
• XLogP: 6.09
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 98410981) is ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)N[C@H](c2cccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OCC)=C1c1ccccc1.

What is the InChIKey of ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is GPAMISSCBZOOCF-UBPRFZKSSA-N. The full InChI is InChI=1S/C32H32N4O6/c1-3-5-20-35-30(23-10-7-6-8-11-23)28(31(38)42-4-2)29(34-32(35)39)24-12-9-13-25(21-24)33-27(37)19-16-22-14-17-26(18-15-22)36(40)41/h6-19,21,29H,3-5,20H2,1-2H3,(H,33,37)(H,34,39)/b19-16+/t29-/m1/s1.

What are the key properties of ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 568.63 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-3-butyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98410981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).