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

C24H27BrN2O4 — CID 110847297

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

ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847297) has the molecular formula C24H27BrN2O4 and a molecular weight of 487.39 g/mol. Its IUPAC name is ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110847297
• Molecular Formula: C24H27BrN2O4
• Molecular Weight: 487.39 g/mol
• Exact Mass: 486.12
• IUPAC Name: ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCC1=C(C(=O)OCC)C(c2ccccc2OCc2ccc(Br)cc2)NC(=O)N1
• InChI: InChI=1S/C24H27BrN2O4/c1-3-5-9-19-21(23(28)30-4-2)22(27-24(29)26-19)18-8-6-7-10-20(18)31-15-16-11-13-17(25)14-12-16/h6-8,10-14,22H,3-5,9,15H2,1-2H3,(H2,26,27,29)
• InChIKey: GRABYDRKSHLMKV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.39
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847297) is ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OCC)C(c2ccccc2OCc2ccc(Br)cc2)NC(=O)N1.

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

The InChIKey is GRABYDRKSHLMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O4/c1-3-5-9-19-21(23(28)30-4-2)22(27-24(29)26-19)18-8-6-7-10-20(18)31-15-16-11-13-17(25)14-12-16/h6-8,10-14,22H,3-5,9,15H2,1-2H3,(H2,26,27,29).

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

ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 487.39 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).