tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate

C21H19BrFN5O3 — CID 153418681

About tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate

tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate (PubChem CID 153418681) has the molecular formula C21H19BrFN5O3 and a molecular weight of 488.32 g/mol. Its IUPAC name is tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate
• PubChem CID: 153418681
• Molecular Formula: C21H19BrFN5O3
• Molecular Weight: 488.32 g/mol
• Exact Mass: 487.07
• IUPAC Name: tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate
• SMILES: [C-]#[N+]c1ncn2c(N(Cc3c(F)ccc4c3CCO4)C(=O)OC(C)(C)C)ncc(Br)c12
• InChI: InChI=1S/C21H19BrFN5O3/c1-21(2,3)31-20(29)27(10-13-12-7-8-30-16(12)6-5-15(13)23)19-25-9-14(22)17-18(24-4)26-11-28(17)19/h5-6,9,11H,7-8,10H2,1-3H3
• InChIKey: KTUXAOWJPIEHEX-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 73.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.32
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate (CID 153418681) is tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate.

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

The canonical SMILES for tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate is [C-]#[N+]c1ncn2c(N(Cc3c(F)ccc4c3CCO4)C(=O)OC(C)(C)C)ncc(Br)c12.

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

The InChIKey is KTUXAOWJPIEHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O3/c1-21(2,3)31-20(29)27(10-13-12-7-8-30-16(12)6-5-15(13)23)19-25-9-14(22)17-18(24-4)26-11-28(17)19/h5-6,9,11H,7-8,10H2,1-3H3.

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

tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate has a molecular weight of 488.32 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(8-bromo-1-isocyanoimidazo[1,5-c]pyrimidin-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate is sourced from PubChem (CID 153418681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).