8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine

C23H21FN8O — CID 155788039

About 8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine

8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine (PubChem CID 155788039) has the molecular formula C23H21FN8O and a molecular weight of 444.47 g/mol. Its IUPAC name is 8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine
• PubChem CID: 155788039
• Molecular Formula: C23H21FN8O
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.18
• IUPAC Name: 8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine
• SMILES: [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(CN(C)C)nc3)c2n1
• InChI: InChI=1S/C23H21FN8O/c1-25-20-13-32-22(30-20)16(14-8-26-21(27-9-14)12-31(2)3)10-28-23(32)29-11-17-15-6-7-33-19(15)5-4-18(17)24/h4-5,8-10,13H,6-7,11-12H2,2-3H3,(H,28,29)
• InChIKey: RNFPGRAUHUZIFT-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 84.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine?

The IUPAC name of 8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine (CID 155788039) is 8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine.

What is the SMILES notation for 8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine?

The canonical SMILES for 8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine is [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(CN(C)C)nc3)c2n1.

What is the InChIKey of 8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine?

The InChIKey is RNFPGRAUHUZIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O/c1-25-20-13-32-22(30-20)16(14-8-26-21(27-9-14)12-31(2)3)10-28-23(32)29-11-17-15-6-7-33-19(15)5-4-18(17)24/h4-5,8-10,13H,6-7,11-12H2,2-3H3,(H,28,29).

What are the key properties of 8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine?

8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine has a molecular weight of 444.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine is sourced from PubChem (CID 155788039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).