8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde

C49H41BrF2N12O5 — CID 158505935

About 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde

8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde (PubChem CID 158505935) has the molecular formula C49H41BrF2N12O5 and a molecular weight of 995.85 g/mol. Its IUPAC name is 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde
• PubChem CID: 158505935
• Molecular Formula: C49H41BrF2N12O5
• Molecular Weight: 995.85 g/mol
• Exact Mass: 994.25
• IUPAC Name: 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde
• SMILES: Cc1cnc(C2OCCO2)cc1C.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(C=O)cc3C)c2n1.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1
• InChI: InChI=1S/C23H17FN6O2.C16H11BrFN5O.C10H13NO2/c1-13-7-14(12-31)26-8-16(13)18-10-28-23(30-11-21(25-2)29-22(18)30)27-9-17-15-5-6-32-20(15)4-3-19(17)24;1-19-14-8-23-15(22-14)11(17)7-21-16(23)20-6-10-9-4-5-24-13(9)3-2-12(10)18;1-7-5-9(11-6-8(7)2)10-12-3-4-13-10/h3-4,7-8,10-12H,5-6,9H2,1H3,(H,27,28);2-3,7-8H,4-6H2,(H,20,21);5-6,10H,3-4H2,1-2H3
• InChIKey: HKLSGPACSKJFFP-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 172.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.85
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde?

The IUPAC name of 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde (CID 158505935) is 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde.

What is the SMILES notation for 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde?

The canonical SMILES for 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde is Cc1cnc(C2OCCO2)cc1C.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(C=O)cc3C)c2n1.[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1.

What is the InChIKey of 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde?

The InChIKey is HKLSGPACSKJFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2.C16H11BrFN5O.C10H13NO2/c1-13-7-14(12-31)26-8-16(13)18-10-28-23(30-11-21(25-2)29-22(18)30)27-9-17-15-5-6-32-20(15)4-3-19(17)24;1-19-14-8-23-15(22-14)11(17)7-21-16(23)20-6-10-9-4-5-24-13(9)3-2-12(10)18;1-7-5-9(11-6-8(7)2)10-12-3-4-13-10/h3-4,7-8,10-12H,5-6,9H2,1H3,(H,27,28);2-3,7-8H,4-6H2,(H,20,21);5-6,10H,3-4H2,1-2H3.

What are the key properties of 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde?

8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde has a molecular weight of 995.85 g/mol, XLogP of 9.62, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine;2-(1,3-dioxolan-2-yl)-4,5-dimethylpyridine;5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-4-methylpyridine-2-carbaldehyde is sourced from PubChem (CID 158505935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).