8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile

C26H24FN6O+ — CID 165416298

IUPAC8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile
SMILESCc1cc(CN(C)C)ccc1-c1cnc(NCc2c(F)ccc3occc23)[n+]2cc(C#N)[nH]c12
InChIInChI=1S/C26H23FN6O/c1-16-10-17(14-32(2)3)4-5-19(16)22-13-30-26(33-15-18(11-28)31-25(22)33)29-12-21-20-8-9-34-24(20)7-6-23(21)27/h4-10,13,15H,12,14H2,1-3H3,(H,29,30,31)/p+1
InChIKeyKBZPLZUDZSDVLT-UHFFFAOYSA-O
MW455.52 g/mol
LogP4.55
Rot. Bonds6

About 8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile

8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile (PubChem CID 165416298) has the molecular formula C26H24FN6O+ and a molecular weight of 455.52 g/mol. Its IUPAC name is 8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile
PubChem CID165416298
Molecular FormulaC26H24FN6O+
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile
SMILESCc1cc(CN(C)C)ccc1-c1cnc(NCc2c(F)ccc3occc23)[n+]2cc(C#N)[nH]c12
InChIInChI=1S/C26H23FN6O/c1-16-10-17(14-32(2)3)4-5-19(16)22-13-30-26(33-15-18(11-28)31-25(22)33)29-12-21-20-8-9-34-24(20)7-6-23(21)27/h4-10,13,15H,12,14H2,1-3H3,(H,29,30,31)/p+1
InChIKeyKBZPLZUDZSDVLT-UHFFFAOYSA-O
XLogP4.55
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile?
The IUPAC name of 8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile (CID 165416298) is 8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile.
What is the SMILES notation for 8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile?
The canonical SMILES for 8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile is Cc1cc(CN(C)C)ccc1-c1cnc(NCc2c(F)ccc3occc23)[n+]2cc(C#N)[nH]c12.
What is the InChIKey of 8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile?
The InChIKey is KBZPLZUDZSDVLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23FN6O/c1-16-10-17(14-32(2)3)4-5-19(16)22-13-30-26(33-15-18(11-28)31-25(22)33)29-12-21-20-8-9-34-24(20)7-6-23(21)27/h4-10,13,15H,12,14H2,1-3H3,(H,29,30,31)/p+1.
What are the key properties of 8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile?
8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile has a molecular weight of 455.52 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]-1H-imidazo[1,2-c]pyrimidin-4-ium-2-carbonitrile is sourced from PubChem (CID 165416298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).