ethyl 4-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C29H34N4O8 — CID 42821758

About ethyl 4-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821758) has the molecular formula C29H34N4O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is ethyl 4-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42821758
• Molecular Formula: C29H34N4O8
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.24
• IUPAC Name: ethyl 4-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(C)C(=O)NC1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C29H34N4O8/c1-5-39-28(35)25-22(31(2)29(36)30-26(25)19-12-20(37-3)15-21(13-19)38-4)16-32-8-10-33(11-9-32)27(34)18-6-7-23-24(14-18)41-17-40-23/h6-7,12-15,26H,5,8-11,16-17H2,1-4H3,(H,30,36)
• InChIKey: DDMFXYOAENKGQL-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 119.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42821758) is ethyl 4-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(C)C(=O)NC1c1cc(OC)cc(OC)c1.

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

The InChIKey is DDMFXYOAENKGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O8/c1-5-39-28(35)25-22(31(2)29(36)30-26(25)19-12-20(37-3)15-21(13-19)38-4)16-32-8-10-33(11-9-32)27(34)18-6-7-23-24(14-18)41-17-40-23/h6-7,12-15,26H,5,8-11,16-17H2,1-4H3,(H,30,36).

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

ethyl 4-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 566.61 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).