3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

C33H36N4O4 — CID 22005510

About 3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 22005510) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 22005510
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: 3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: N#Cc1ccc(C2N=C(c3ccco3)NC(COCCN3CCCCC3)=C2C(=O)OCCCc2ccccc2)cc1
• InChI: InChI=1S/C33H36N4O4/c34-23-26-13-15-27(16-14-26)31-30(33(38)41-21-7-11-25-9-3-1-4-10-25)28(35-32(36-31)29-12-8-20-40-29)24-39-22-19-37-17-5-2-6-18-37/h1,3-4,8-10,12-16,20,31H,2,5-7,11,17-19,21-22,24H2,(H,35,36)
• InChIKey: ISEMPKAUWZTCCQ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 100.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 22005510) is 3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is N#Cc1ccc(C2N=C(c3ccco3)NC(COCCN3CCCCC3)=C2C(=O)OCCCc2ccccc2)cc1.

What is the InChIKey of 3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is ISEMPKAUWZTCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c34-23-26-13-15-27(16-14-26)31-30(33(38)41-21-7-11-25-9-3-1-4-10-25)28(35-32(36-31)29-12-8-20-40-29)24-39-22-19-37-17-5-2-6-18-37/h1,3-4,8-10,12-16,20,31H,2,5-7,11,17-19,21-22,24H2,(H,35,36).

What are the key properties of 3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 552.68 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 22005510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).