N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide

C32H31FN4O5 — CID 155723562

About N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 155723562) has the molecular formula C32H31FN4O5 and a molecular weight of 570.62 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
• PubChem CID: 155723562
• Molecular Formula: C32H31FN4O5
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.23
• IUPAC Name: N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)c4c[nH]c(=O)n(C)c4=O)c3C)c2C)cc(F)c1C/N=C1/CCOC1
• InChI: InChI=1S/C32H31FN4O5/c1-18-22(20-13-27(33)25(29(14-20)41-4)15-34-21-11-12-42-17-21)7-5-8-23(18)24-9-6-10-28(19(24)2)36-30(38)26-16-35-32(40)37(3)31(26)39/h5-10,13-14,16H,11-12,15,17H2,1-4H3,(H,35,40)(H,36,38)/b34-21-
• InChIKey: VDLRJVIKMQHZBT-ZXSNDDASSA-N
• XLogP: 4.79
• TPSA: 114.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 155723562) is N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4c[nH]c(=O)n(C)c4=O)c3C)c2C)cc(F)c1C/N=C1/CCOC1.

What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The InChIKey is VDLRJVIKMQHZBT-ZXSNDDASSA-N. The full InChI is InChI=1S/C32H31FN4O5/c1-18-22(20-13-27(33)25(29(14-20)41-4)15-34-21-11-12-42-17-21)7-5-8-23(18)24-9-6-10-28(19(24)2)36-30(38)26-16-35-32(40)37(3)31(26)39/h5-10,13-14,16H,11-12,15,17H2,1-4H3,(H,35,40)(H,36,38)/b34-21-.

What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?

N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 570.62 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylideneamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155723562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).