methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate

C32H26F3N3O6 — CID 143095597

About methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 143095597) has the molecular formula C32H26F3N3O6 and a molecular weight of 605.57 g/mol. Its IUPAC name is methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 143095597
• Molecular Formula: C32H26F3N3O6
• Molecular Weight: 605.57 g/mol
• Exact Mass: 605.18
• IUPAC Name: methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate
• SMILES: C=CO/C(=C\C)C(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(Cc2ccc(C(=O)OC)o2)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C32H26F3N3O6/c1-5-25(43-6-2)29(39)27-19(3)38(23-9-7-8-22(16-23)32(33,34)35)31(41)37(18-24-14-15-26(44-24)30(40)42-4)28(27)21-12-10-20(17-36)11-13-21/h5-16,28H,2,18H2,1,3-4H3/b25-5-
• InChIKey: VNFPLYDNYPQOGE-FISMNSNESA-N
• XLogP: 7.05
• TPSA: 113.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.57
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate (CID 143095597) is methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate is C=CO/C(=C\C)C(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(Cc2ccc(C(=O)OC)o2)C1c1ccc(C#N)cc1.

What is the InChIKey of methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate?

The InChIKey is VNFPLYDNYPQOGE-FISMNSNESA-N. The full InChI is InChI=1S/C32H26F3N3O6/c1-5-25(43-6-2)29(39)27-19(3)38(23-9-7-8-22(16-23)32(33,34)35)31(41)37(18-24-14-15-26(44-24)30(40)42-4)28(27)21-12-10-20(17-36)11-13-21/h5-16,28H,2,18H2,1,3-4H3/b25-5-.

What are the key properties of methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate?

methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 605.57 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-(4-cyanophenyl)-5-[(Z)-2-ethenoxybut-2-enoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 143095597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).