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

C30H37N5O5 — CID 42823472

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

ethyl 4-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823472) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is ethyl 4-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823472
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: ethyl 4-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)NCC)CC1
• InChI: InChI=1S/C30H37N5O5/c1-4-15-35-25(21-33-16-18-34(19-17-33)29(37)31-5-2)26(28(36)39-6-3)27(32-30(35)38)22-11-10-14-24(20-22)40-23-12-8-7-9-13-23/h4,7-14,20,27H,1,5-6,15-19,21H2,2-3H3,(H,31,37)(H,32,38)
• InChIKey: MQKKGSNLXLZUKA-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823472) is ethyl 4-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)NCC)CC1.

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

The InChIKey is MQKKGSNLXLZUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-4-15-35-25(21-33-16-18-34(19-17-33)29(37)31-5-2)26(28(36)39-6-3)27(32-30(35)38)22-11-10-14-24(20-22)40-23-12-8-7-9-13-23/h4,7-14,20,27H,1,5-6,15-19,21H2,2-3H3,(H,31,37)(H,32,38).

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

ethyl 4-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).