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

C30H37ClN4O6 — CID 42823351

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

ethyl 4-[[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823351) has the molecular formula C30H37ClN4O6 and a molecular weight of 585.10 g/mol. Its IUPAC name is ethyl 4-[[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823351
• Molecular Formula: C30H37ClN4O6
• Molecular Weight: 585.10 g/mol
• Exact Mass: 584.24
• IUPAC Name: ethyl 4-[[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3Cl)C(C)C2)N(CC)C(=O)NC1c1cc(OC)ccc1OC
• InChI: InChI=1S/C30H37ClN4O6/c1-6-34-24(18-33-14-15-35(19(3)17-33)28(36)21-10-8-9-11-23(21)31)26(29(37)41-7-2)27(32-30(34)38)22-16-20(39-4)12-13-25(22)40-5/h8-13,16,19,27H,6-7,14-15,17-18H2,1-5H3,(H,32,38)
• InChIKey: MTZDRPCWIYLORO-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.10
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42823351) is ethyl 4-[[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3Cl)C(C)C2)N(CC)C(=O)NC1c1cc(OC)ccc1OC.

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

The InChIKey is MTZDRPCWIYLORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O6/c1-6-34-24(18-33-14-15-35(19(3)17-33)28(36)21-10-8-9-11-23(21)31)26(29(37)41-7-2)27(32-30(34)38)22-16-20(39-4)12-13-25(22)40-5/h8-13,16,19,27H,6-7,14-15,17-18H2,1-5H3,(H,32,38).

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

ethyl 4-[[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 585.10 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).