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

C22H18FN7O — CID 159254568

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

8-(2-ethylpyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine (PubChem CID 159254568) has the molecular formula C22H18FN7O and a molecular weight of 415.43 g/mol. Its IUPAC name is 8-(2-ethylpyrimidin-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-ethylpyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine
• PubChem CID: 159254568
• Molecular Formula: C22H18FN7O
• Molecular Weight: 415.43 g/mol
• Exact Mass: 415.16
• IUPAC Name: 8-(2-ethylpyrimidin-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(CC)nc3)c2n1
• InChI: InChI=1S/C22H18FN7O/c1-3-19-25-8-13(9-26-19)15-10-27-22(30-12-20(24-2)29-21(15)30)28-11-16-14-6-7-31-18(14)5-4-17(16)23/h4-5,8-10,12H,3,6-7,11H2,1H3,(H,27,28)
• InChIKey: BPSSJTYEZBHLPR-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 81.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.43
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2-ethylpyrimidin-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-ethylpyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine (CID 159254568) is 8-(2-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-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(CC)nc3)c2n1.

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

The InChIKey is BPSSJTYEZBHLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O/c1-3-19-25-8-13(9-26-19)15-10-27-22(30-12-20(24-2)29-21(15)30)28-11-16-14-6-7-31-18(14)5-4-17(16)23/h4-5,8-10,12H,3,6-7,11H2,1H3,(H,27,28).

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

8-(2-ethylpyrimidin-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 415.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-ethylpyrimidin-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 159254568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).