ethyl 6-(3,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C30H38N4O7 — CID 42821763

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

ethyl 6-(3,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821763) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is ethyl 6-(3,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(3,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42821763
• Molecular Formula: C30H38N4O7
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.27
• IUPAC Name: ethyl 6-(3,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(OC)cc3)C(C)C2)N(C)C(=O)NC1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C30H38N4O7/c1-7-41-29(36)26-25(32(3)30(37)31-27(26)21-14-23(39-5)16-24(15-21)40-6)18-33-12-13-34(19(2)17-33)28(35)20-8-10-22(38-4)11-9-20/h8-11,14-16,19,27H,7,12-13,17-18H2,1-6H3,(H,31,37)
• InChIKey: REAUMUFVRIXNIU-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 6-(3,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42821763) is ethyl 6-(3,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-(3,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(OC)cc3)C(C)C2)N(C)C(=O)NC1c1cc(OC)cc(OC)c1.

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

The InChIKey is REAUMUFVRIXNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-7-41-29(36)26-25(32(3)30(37)31-27(26)21-14-23(39-5)16-24(15-21)40-6)18-33-12-13-34(19(2)17-33)28(35)20-8-10-22(38-4)11-9-20/h8-11,14-16,19,27H,7,12-13,17-18H2,1-6H3,(H,31,37).

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

ethyl 6-(3,5-dimethoxyphenyl)-4-[[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 566.66 g/mol, XLogP of 3.07, 9 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)-4-[[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).