ethyl 4-[[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate

C28H36N4O5 — CID 42822711

About ethyl 4-[[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822711) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is ethyl 4-[[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42822711
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: ethyl 4-[[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)C(C)C2)N(C)C(=O)NC1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H36N4O5/c1-6-36-27(34)24-22(17-31-13-14-32(19(4)16-31)26(33)23-8-7-15-37-23)30(5)28(35)29-25(24)21-11-9-20(10-12-21)18(2)3/h7-12,15,18-19,25H,6,13-14,16-17H2,1-5H3,(H,29,35)
• InChIKey: QLCJPIAEQTVHCL-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 95.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 42822711) is ethyl 4-[[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)C(C)C2)N(C)C(=O)NC1c1ccc(C(C)C)cc1.

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

The InChIKey is QLCJPIAEQTVHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-6-36-27(34)24-22(17-31-13-14-32(19(4)16-31)26(33)23-8-7-15-37-23)30(5)28(35)29-25(24)21-11-9-20(10-12-21)18(2)3/h7-12,15,18-19,25H,6,13-14,16-17H2,1-5H3,(H,29,35).

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

ethyl 4-[[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).