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

C28H32Cl2N4O4 — CID 98292171

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

ethyl (6R)-6-(2,3-dichlorophenyl)-3-methyl-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98292171) has the molecular formula C28H32Cl2N4O4 and a molecular weight of 559.49 g/mol. Its IUPAC name is ethyl (6R)-6-(2,3-dichlorophenyl)-3-methyl-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(2,3-dichlorophenyl)-3-methyl-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98292171
• Molecular Formula: C28H32Cl2N4O4
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.18
• IUPAC Name: ethyl (6R)-6-(2,3-dichlorophenyl)-3-methyl-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCCN(C(=O)c3ccc(C)cc3)CC2)N(C)C(=O)N[C@H]1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C28H32Cl2N4O4/c1-4-38-27(36)23-22(32(3)28(37)31-25(23)20-7-5-8-21(29)24(20)30)17-33-13-6-14-34(16-15-33)26(35)19-11-9-18(2)10-12-19/h5,7-12,25H,4,6,13-17H2,1-3H3,(H,31,37)/t25-/m0/s1
• InChIKey: NTAXCZDTQDJBOP-VWLOTQADSA-N
• XLogP: 4.66
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-(2,3-dichlorophenyl)-3-methyl-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98292171) is ethyl (6R)-6-(2,3-dichlorophenyl)-3-methyl-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-6-(2,3-dichlorophenyl)-3-methyl-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)c3ccc(C)cc3)CC2)N(C)C(=O)N[C@H]1c1cccc(Cl)c1Cl.

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

The InChIKey is NTAXCZDTQDJBOP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32Cl2N4O4/c1-4-38-27(36)23-22(32(3)28(37)31-25(23)20-7-5-8-21(29)24(20)30)17-33-13-6-14-34(16-15-33)26(35)19-11-9-18(2)10-12-19/h5,7-12,25H,4,6,13-17H2,1-3H3,(H,31,37)/t25-/m0/s1.

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

ethyl (6R)-6-(2,3-dichlorophenyl)-3-methyl-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 559.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(2,3-dichlorophenyl)-3-methyl-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98292171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).