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

C25H36ClN5O4 — CID 93143551

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

ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93143551) has the molecular formula C25H36ClN5O4 and a molecular weight of 506.05 g/mol. Its IUPAC name is ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93143551
• Molecular Formula: C25H36ClN5O4
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.25
• IUPAC Name: ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H36ClN5O4/c1-5-31-20(16-29-12-7-13-30(15-14-29)24(33)27-17(3)4)21(23(32)35-6-2)22(28-25(31)34)18-8-10-19(26)11-9-18/h8-11,17,22H,5-7,12-16H2,1-4H3,(H,27,33)(H,28,34)/t22-/m1/s1
• InChIKey: WWDPEKVHEILCGN-JOCHJYFZSA-N
• XLogP: 3.37
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93143551) is ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is WWDPEKVHEILCGN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H36ClN5O4/c1-5-31-20(16-29-12-7-13-30(15-14-29)24(33)27-17(3)4)21(23(32)35-6-2)22(28-25(31)34)18-8-10-19(26)11-9-18/h8-11,17,22H,5-7,12-16H2,1-4H3,(H,27,33)(H,28,34)/t22-/m1/s1.

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

ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 506.05 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93143551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).