8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine

C23H20FN5O2 — CID 155030893

IUPAC8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
SMILESFc1ccc2c(c1C/N=c1\ncc(C3=CCOc4ccccc43)c3n1CNN3)CCO2
InChIInChI=1S/C23H20FN5O2/c24-19-5-6-21-16(8-10-31-21)17(19)11-25-23-26-12-18(22-28-27-13-29(22)23)14-7-9-30-20-4-2-1-3-15(14)20/h1-7,12,27-28H,8-11,13H2/b25-23+
InChIKeyNVEJXHHDIPPRHW-WJTDDFOZSA-N
MW417.44 g/mol
LogP2.77
Rot. Bonds3

About 8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine

8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine (PubChem CID 155030893) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine.

Molecular Properties

Compound Name8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
PubChem CID155030893
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
SMILESFc1ccc2c(c1C/N=c1\ncc(C3=CCOc4ccccc43)c3n1CNN3)CCO2
InChIInChI=1S/C23H20FN5O2/c24-19-5-6-21-16(8-10-31-21)17(19)11-25-23-26-12-18(22-28-27-13-29(22)23)14-7-9-30-20-4-2-1-3-15(14)20/h1-7,12,27-28H,8-11,13H2/b25-23+
InChIKeyNVEJXHHDIPPRHW-WJTDDFOZSA-N
XLogP2.77
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine?
The IUPAC name of 8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine (CID 155030893) is 8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine.
What is the SMILES notation for 8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine?
The canonical SMILES for 8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine is Fc1ccc2c(c1C/N=c1\ncc(C3=CCOc4ccccc43)c3n1CNN3)CCO2.
What is the InChIKey of 8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine?
The InChIKey is NVEJXHHDIPPRHW-WJTDDFOZSA-N. The full InChI is InChI=1S/C23H20FN5O2/c24-19-5-6-21-16(8-10-31-21)17(19)11-25-23-26-12-18(22-28-27-13-29(22)23)14-7-9-30-20-4-2-1-3-15(14)20/h1-7,12,27-28H,8-11,13H2/b25-23+.
What are the key properties of 8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine?
8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine has a molecular weight of 417.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine is sourced from PubChem (CID 155030893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).