2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C33H38N6O8 — CID 57058989

About 2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57058989) has the molecular formula C33H38N6O8 and a molecular weight of 646.70 g/mol. Its IUPAC name is 2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 57058989
• Molecular Formula: C33H38N6O8
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.28
• IUPAC Name: 2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCN(C(=O)CCCN1CCC(C(=O)OC)(c2ccccc2)CC1)C1=NC(=O)NC(c2ccc([N+](=O)[O-])cc2)C1C(=O)OCCC#N
• InChI: InChI=1S/C33H38N6O8/c1-3-38(26(40)11-7-19-37-20-16-33(17-21-37,31(42)46-2)24-9-5-4-6-10-24)29-27(30(41)47-22-8-18-34)28(35-32(43)36-29)23-12-14-25(15-13-23)39(44)45/h4-6,9-10,12-15,27-28H,3,7-8,11,16-17,19-22H2,1-2H3,(H,35,43)
• InChIKey: HSELKTHFHUHSPG-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 184.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of 2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 57058989) is 2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for 2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for 2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCN(C(=O)CCCN1CCC(C(=O)OC)(c2ccccc2)CC1)C1=NC(=O)NC(c2ccc([N+](=O)[O-])cc2)C1C(=O)OCCC#N.

What is the InChIKey of 2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is HSELKTHFHUHSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O8/c1-3-38(26(40)11-7-19-37-20-16-33(17-21-37,31(42)46-2)24-9-5-4-6-10-24)29-27(30(41)47-22-8-18-34)28(35-32(43)36-29)23-12-14-25(15-13-23)39(44)45/h4-6,9-10,12-15,27-28H,3,7-8,11,16-17,19-22H2,1-2H3,(H,35,43).

What are the key properties of 2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 646.70 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57058989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).