ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C30H37ClN4O4 — CID 42822826

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

ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822826) has the molecular formula C30H37ClN4O4 and a molecular weight of 553.10 g/mol. Its IUPAC name is ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42822826
• Molecular Formula: C30H37ClN4O4
• Molecular Weight: 553.10 g/mol
• Exact Mass: 552.25
• IUPAC Name: ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)NC1c1ccc(C)cc1C
• InChI: InChI=1S/C30H37ClN4O4/c1-5-35-25(19-33-14-7-15-34(17-16-33)28(36)22-9-11-23(31)12-10-22)26(29(37)39-6-2)27(32-30(35)38)24-13-8-20(3)18-21(24)4/h8-13,18,27H,5-7,14-17,19H2,1-4H3,(H,32,38)
• InChIKey: UPZLACAFDLJSET-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.10
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42822826) is ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)NC1c1ccc(C)cc1C.

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

The InChIKey is UPZLACAFDLJSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O4/c1-5-35-25(19-33-14-7-15-34(17-16-33)28(36)22-9-11-23(31)12-10-22)26(29(37)39-6-2)27(32-30(35)38)24-13-8-20(3)18-21(24)4/h8-13,18,27H,5-7,14-17,19H2,1-4H3,(H,32,38).

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

ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 553.10 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).