ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

C26H32Cl2N4O4 — CID 42821631

About ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821631) has the molecular formula C26H32Cl2N4O4 and a molecular weight of 535.47 g/mol. Its IUPAC name is ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42821631
• Molecular Formula: C26H32Cl2N4O4
• Molecular Weight: 535.47 g/mol
• Exact Mass: 534.18
• IUPAC Name: ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)C2CCC2)CC1
• InChI: InChI=1S/C26H32Cl2N4O4/c1-3-10-32-21(16-30-11-13-31(14-12-30)24(33)17-6-5-7-17)22(25(34)36-4-2)23(29-26(32)35)18-8-9-19(27)20(28)15-18/h3,8-9,15,17,23H,1,4-7,10-14,16H2,2H3,(H,29,35)
• InChIKey: NASXVIDGMHXLKO-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42821631) is ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)C2CCC2)CC1.

What is the InChIKey of ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is NASXVIDGMHXLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N4O4/c1-3-10-32-21(16-30-11-13-31(14-12-30)24(33)17-6-5-7-17)22(25(34)36-4-2)23(29-26(32)35)18-8-9-19(27)20(28)15-18/h3,8-9,15,17,23H,1,4-7,10-14,16H2,2H3,(H,29,35).

What are the key properties of ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 535.47 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).