ethyl (6R)-6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C29H27ClN4O6 — CID 98364459

About ethyl (6R)-6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98364459) has the molecular formula C29H27ClN4O6 and a molecular weight of 563.01 g/mol. Its IUPAC name is ethyl (6R)-6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98364459
• Molecular Formula: C29H27ClN4O6
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.16
• IUPAC Name: ethyl (6R)-6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)N[C@H](c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C29H27ClN4O6/c1-3-15-33-26(18-9-6-5-7-10-18)24(28(36)40-4-2)25(32-29(33)37)19-11-8-12-21(16-19)31-27(35)20-13-14-22(30)23(17-20)34(38)39/h5-14,16-17,25H,3-4,15H2,1-2H3,(H,31,35)(H,32,37)/t25-/m1/s1
• InChIKey: MUORCWVUTJGZIU-RUZDIDTESA-N
• XLogP: 5.95
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 98364459) is ethyl (6R)-6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)N[C@H](c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)C(C(=O)OCC)=C1c1ccccc1.

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

The InChIKey is MUORCWVUTJGZIU-RUZDIDTESA-N. The full InChI is InChI=1S/C29H27ClN4O6/c1-3-15-33-26(18-9-6-5-7-10-18)24(28(36)40-4-2)25(32-29(33)37)19-11-8-12-21(16-19)31-27(35)20-13-14-22(30)23(17-20)34(38)39/h5-14,16-17,25H,3-4,15H2,1-2H3,(H,31,35)(H,32,37)/t25-/m1/s1.

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

ethyl (6R)-6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 563.01 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98364459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).