1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone

C22H19N5O2 — CID 46881426

IUPAC1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone
SMILESCC(=O)c1cccc2c1OCC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)C2
InChIInChI=1S/C22H19N5O2/c1-12(28)16-4-2-3-14-9-15(11-29-20(14)16)21-25-18-6-5-13(10-19(18)26-21)17-7-8-24-22(23)27-17/h2-8,10,15H,9,11H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyGFJZQMJSPKGDOD-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.52
Rot. Bonds3

About 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone

1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone (PubChem CID 46881426) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone
PubChem CID46881426
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone
SMILESCC(=O)c1cccc2c1OCC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)C2
InChIInChI=1S/C22H19N5O2/c1-12(28)16-4-2-3-14-9-15(11-29-20(14)16)21-25-18-6-5-13(10-19(18)26-21)17-7-8-24-22(23)27-17/h2-8,10,15H,9,11H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyGFJZQMJSPKGDOD-UHFFFAOYSA-N
XLogP3.52
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone?
The IUPAC name of 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone (CID 46881426) is 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone.
What is the SMILES notation for 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone?
The canonical SMILES for 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone is CC(=O)c1cccc2c1OCC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)C2.
What is the InChIKey of 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone?
The InChIKey is GFJZQMJSPKGDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-12(28)16-4-2-3-14-9-15(11-29-20(14)16)21-25-18-6-5-13(10-19(18)26-21)17-7-8-24-22(23)27-17/h2-8,10,15H,9,11H2,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone?
1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone has a molecular weight of 385.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]ethanone is sourced from PubChem (CID 46881426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).