ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C40H42N4O8 — CID 21235556

About ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 21235556) has the molecular formula C40H42N4O8 and a molecular weight of 706.80 g/mol. Its IUPAC name is ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 21235556
• Molecular Formula: C40H42N4O8
• Molecular Weight: 706.80 g/mol
• Exact Mass: 706.30
• IUPAC Name: ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1c(OCCCCOc2ccc3ccccc3c2C2NC(=O)NC(C)=C2C(=O)OCC)ccc2ccccc12
• InChI: InChI=1S/C40H42N4O8/c1-5-49-37(45)31-23(3)41-39(47)43-35(31)33-27-15-9-7-13-25(27)17-19-29(33)51-21-11-12-22-52-30-20-18-26-14-8-10-16-28(26)34(30)36-32(38(46)50-6-2)24(4)42-40(48)44-36/h7-10,13-20,35-36H,5-6,11-12,21-22H2,1-4H3,(H2,41,43,47)(H2,42,44,48)
• InChIKey: LFOJFBXXOGXERL-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 153.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.80
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
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 ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 21235556) is ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1c(OCCCCOc2ccc3ccccc3c2C2NC(=O)NC(C)=C2C(=O)OCC)ccc2ccccc12.

What is the InChIKey of ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is LFOJFBXXOGXERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O8/c1-5-49-37(45)31-23(3)41-39(47)43-35(31)33-27-15-9-7-13-25(27)17-19-29(33)51-21-11-12-22-52-30-20-18-26-14-8-10-16-28(26)34(30)36-32(38(46)50-6-2)24(4)42-40(48)44-36/h7-10,13-20,35-36H,5-6,11-12,21-22H2,1-4H3,(H2,41,43,47)(H2,42,44,48).

What are the key properties of ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 706.80 g/mol, XLogP of 6.61, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 21235556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).