ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

C34H37N3O8 — CID 42627817

About ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42627817) has the molecular formula C34H37N3O8 and a molecular weight of 615.68 g/mol. Its IUPAC name is ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42627817
• Molecular Formula: C34H37N3O8
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.26
• IUPAC Name: ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)NC1c1cc(OC)c(OC)cc1[N+](=O)[O-]
• InChI: InChI=1S/C34H37N3O8/c1-5-44-33(38)31-21(2)36(34(39)35-32(31)27-18-29(42-3)30(43-4)19-28(27)37(40)41)20-26-16-15-25(45-26)17-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h6-14,18-19,25-26,32H,5,15-17,20H2,1-4H3,(H,35,39)/t25-,26-,32?/m0/s1
• InChIKey: YLEWHBCONZYAAQ-URFMBUMFSA-N
• XLogP: 5.97
• TPSA: 129.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42627817) is ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)NC1c1cc(OC)c(OC)cc1[N+](=O)[O-].

What is the InChIKey of ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is YLEWHBCONZYAAQ-URFMBUMFSA-N. The full InChI is InChI=1S/C34H37N3O8/c1-5-44-33(38)31-21(2)36(34(39)35-32(31)27-18-29(42-3)30(43-4)19-28(27)37(40)41)20-26-16-15-25(45-26)17-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h6-14,18-19,25-26,32H,5,15-17,20H2,1-4H3,(H,35,39)/t25-,26-,32?/m0/s1.

What are the key properties of ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 615.68 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42627817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).