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

C29H42N4O4 — CID 42822825

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

ethyl 4-[[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822825) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is ethyl 4-[[4-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42822825
• Molecular Formula: C29H42N4O4
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.32
• IUPAC Name: ethyl 4-[[4-(cyclopentanecarbonyl)-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)C3CCCC3)CC2)N(CC)C(=O)NC1c1ccc(C)cc1C
• InChI: InChI=1S/C29H42N4O4/c1-5-33-24(19-31-14-9-15-32(17-16-31)27(34)22-10-7-8-11-22)25(28(35)37-6-2)26(30-29(33)36)23-13-12-20(3)18-21(23)4/h12-13,18,22,26H,5-11,14-17,19H2,1-4H3,(H,30,36)
• InChIKey: FLBYZPRNLYLHBB-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42822825) is ethyl 4-[[4-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-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)C3CCCC3)CC2)N(CC)C(=O)NC1c1ccc(C)cc1C.

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

The InChIKey is FLBYZPRNLYLHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-5-33-24(19-31-14-9-15-32(17-16-31)27(34)22-10-7-8-11-22)25(28(35)37-6-2)26(30-29(33)36)23-13-12-20(3)18-21(23)4/h12-13,18,22,26H,5-11,14-17,19H2,1-4H3,(H,30,36).

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

ethyl 4-[[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 510.68 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).