ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

C31H41N5O5 — CID 98360534

About ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98360534) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98360534
• Molecular Formula: C31H41N5O5
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.31
• IUPAC Name: ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(Oc4ccccc4)c3)NC(=O)N2CC)CC1
• InChI: InChI=1S/C31H41N5O5/c1-4-16-32-30(38)35-18-11-17-34(19-20-35)22-26-27(29(37)40-6-3)28(33-31(39)36(26)5-2)23-12-10-15-25(21-23)41-24-13-8-7-9-14-24/h7-10,12-15,21,28H,4-6,11,16-20,22H2,1-3H3,(H,32,38)(H,33,39)/t28-/m1/s1
• InChIKey: CUPBHJYLVWVRHD-MUUNZHRXSA-N
• XLogP: 4.51
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 98360534) is ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is CCCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(Oc4ccccc4)c3)NC(=O)N2CC)CC1.

What is the InChIKey of ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is CUPBHJYLVWVRHD-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-4-16-32-30(38)35-18-11-17-34(19-20-35)22-26-27(29(37)40-6-3)28(33-31(39)36(26)5-2)23-12-10-15-25(21-23)41-24-13-8-7-9-14-24/h7-10,12-15,21,28H,4-6,11,16-20,22H2,1-3H3,(H,32,38)(H,33,39)/t28-/m1/s1.

What are the key properties of ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98360534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).