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

C27H35ClN4O4 — CID 42821667

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

ethyl 6-(3-chlorophenyl)-4-[[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821667) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is ethyl 6-(3-chlorophenyl)-4-[[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(3-chlorophenyl)-4-[[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42821667
• Molecular Formula: C27H35ClN4O4
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.23
• IUPAC Name: ethyl 6-(3-chlorophenyl)-4-[[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2cccc(Cl)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)C2CCC2)C(C)C1
• InChI: InChI=1S/C27H35ClN4O4/c1-4-12-32-22(17-30-13-14-31(18(3)16-30)25(33)19-8-6-9-19)23(26(34)36-5-2)24(29-27(32)35)20-10-7-11-21(28)15-20/h4,7,10-11,15,18-19,24H,1,5-6,8-9,12-14,16-17H2,2-3H3,(H,29,35)
• InChIKey: FTNVDPBDCPJJIV-UHFFFAOYSA-N
• XLogP: 3.74
• 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	515.05
LogP ≤ 5	3.74
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 6-(3-chlorophenyl)-4-[[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(3-chlorophenyl)-4-[[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42821667) is ethyl 6-(3-chlorophenyl)-4-[[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-(3-chlorophenyl)-4-[[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2cccc(Cl)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)C2CCC2)C(C)C1.

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

The InChIKey is FTNVDPBDCPJJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O4/c1-4-12-32-22(17-30-13-14-31(18(3)16-30)25(33)19-8-6-9-19)23(26(34)36-5-2)24(29-27(32)35)20-10-7-11-21(28)15-20/h4,7,10-11,15,18-19,24H,1,5-6,8-9,12-14,16-17H2,2-3H3,(H,29,35).

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

ethyl 6-(3-chlorophenyl)-4-[[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 515.05 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3-chlorophenyl)-4-[[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).