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

C27H32N4O5 — CID 42823986

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

ethyl 4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823986) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42823986
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: ethyl 4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccccc2C)C(C(=O)OCC)=C1CN1CCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C27H32N4O5/c1-4-12-31-21(18-29-13-15-30(16-14-29)25(32)22-11-8-17-36-22)23(26(33)35-5-2)24(28-27(31)34)20-10-7-6-9-19(20)3/h4,6-11,17,24H,1,5,12-16,18H2,2-3H3,(H,28,34)
• InChIKey: KQSLDLPDOGCJSV-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 95.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
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-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42823986) is ethyl 4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccccc2C)C(C(=O)OCC)=C1CN1CCN(C(=O)c2ccco2)CC1.

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

The InChIKey is KQSLDLPDOGCJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-4-12-31-21(18-29-13-15-30(16-14-29)25(32)22-11-8-17-36-22)23(26(33)35-5-2)24(28-27(31)34)20-10-7-6-9-19(20)3/h4,6-11,17,24H,1,5,12-16,18H2,2-3H3,(H,28,34).

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

ethyl 4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 3.12, 8 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)piperazin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).