2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one

C21H15ClN6O2 — CID 46879545

IUPAC2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2c(Cl)cccc21
InChIInChI=1S/C21H15ClN6O2/c22-13-5-3-4-12-16(8-9-30-18(12)13)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-6-1-2-7-17(14)27/h1-7,10-11,16H,8-9H2,(H,25,29)
InChIKeyBYARLSXPYJDUIM-UHFFFAOYSA-N
MW418.84 g/mol
LogP3.48
Rot. Bonds2

About 2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one

2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one (PubChem CID 46879545) has the molecular formula C21H15ClN6O2 and a molecular weight of 418.84 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
PubChem CID46879545
Molecular FormulaC21H15ClN6O2
Molecular Weight418.84 g/mol
Exact Mass418.09
IUPAC Name2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2c(Cl)cccc21
InChIInChI=1S/C21H15ClN6O2/c22-13-5-3-4-12-16(8-9-30-18(12)13)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-6-1-2-7-17(14)27/h1-7,10-11,16H,8-9H2,(H,25,29)
InChIKeyBYARLSXPYJDUIM-UHFFFAOYSA-N
XLogP3.48
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one (CID 46879545) is 2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2c(Cl)cccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The InChIKey is BYARLSXPYJDUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O2/c22-13-5-3-4-12-16(8-9-30-18(12)13)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-6-1-2-7-17(14)27/h1-7,10-11,16H,8-9H2,(H,25,29).
What are the key properties of 2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one has a molecular weight of 418.84 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-9-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one is sourced from PubChem (CID 46879545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).