ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H34N2O5 — CID 110846636

About ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846636) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846636
• Molecular Formula: C27H34N2O5
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.25
• IUPAC Name: ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCC1=C(C(=O)OCC)C(c2ccc(OCc3ccccc3C)c(OCC)c2)NC(=O)N1
• InChI: InChI=1S/C27H34N2O5/c1-5-8-13-21-24(26(30)33-7-3)25(29-27(31)28-21)19-14-15-22(23(16-19)32-6-2)34-17-20-12-10-9-11-18(20)4/h9-12,14-16,25H,5-8,13,17H2,1-4H3,(H2,28,29,31)
• InChIKey: XTAYVZPNRFILBB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846636) is ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OCC)C(c2ccc(OCc3ccccc3C)c(OCC)c2)NC(=O)N1.

What is the InChIKey of ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is XTAYVZPNRFILBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-5-8-13-21-24(26(30)33-7-3)25(29-27(31)28-21)19-14-15-22(23(16-19)32-6-2)34-17-20-12-10-9-11-18(20)4/h9-12,14-16,25H,5-8,13,17H2,1-4H3,(H2,28,29,31).

What are the key properties of ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).