ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C30H40N4O7S — CID 42823308

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

ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823308) has the molecular formula C30H40N4O7S and a molecular weight of 600.74 g/mol. Its IUPAC name is ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823308
• Molecular Formula: C30H40N4O7S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.26
• IUPAC Name: ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)N(CC)C(=O)NC1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C30H40N4O7S/c1-6-34-26(20-32-13-8-14-33(16-15-32)42(37,38)25-11-9-21(3)10-12-25)27(29(35)41-7-2)28(31-30(34)36)22-17-23(39-4)19-24(18-22)40-5/h9-12,17-19,28H,6-8,13-16,20H2,1-5H3,(H,31,36)
• InChIKey: RDHGMVMBFUGKMT-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 117.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42823308) is ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)N(CC)C(=O)NC1c1cc(OC)cc(OC)c1.

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

The InChIKey is RDHGMVMBFUGKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O7S/c1-6-34-26(20-32-13-8-14-33(16-15-32)42(37,38)25-11-9-21(3)10-12-25)27(29(35)41-7-2)28(31-30(34)36)22-17-23(39-4)19-24(18-22)40-5/h9-12,17-19,28H,6-8,13-16,20H2,1-5H3,(H,31,36).

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

ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 600.74 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).