ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

C28H29N3O5 — CID 42756598

About ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42756598) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42756598
• Molecular Formula: C28H29N3O5
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.21
• IUPAC Name: ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCN1C(=O)NC(c2cccc(NC(=O)c3ccco3)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C28H29N3O5/c1-3-5-16-31-25(19-11-7-6-8-12-19)23(27(33)35-4-2)24(30-28(31)34)20-13-9-14-21(18-20)29-26(32)22-15-10-17-36-22/h6-15,17-18,24H,3-5,16H2,1-2H3,(H,29,32)(H,30,34)
• InChIKey: MSEBBWFJZICQSP-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 42756598) is ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)c3ccco3)c2)C(C(=O)OCC)=C1c1ccccc1.

What is the InChIKey of ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is MSEBBWFJZICQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-3-5-16-31-25(19-11-7-6-8-12-19)23(27(33)35-4-2)24(30-28(31)34)20-13-9-14-21(18-20)29-26(32)22-15-10-17-36-22/h6-15,17-18,24H,3-5,16H2,1-2H3,(H,29,32)(H,30,34).

What are the key properties of ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?

ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42756598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).