2-(benzylamino)-1,7-dihydropurin-6-one

C12H11N5O — CID 135435090

IUPAC2-(benzylamino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NCc2ccccc2)nc2nc[nH]c12
InChIInChI=1S/C12H11N5O/c18-11-9-10(15-7-14-9)16-12(17-11)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17,18)
InChIKeyXWNJMSJGJFSGRY-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.26
Rot. Bonds3

About 2-(benzylamino)-1,7-dihydropurin-6-one

2-(benzylamino)-1,7-dihydropurin-6-one (PubChem CID 135435090) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-(benzylamino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(benzylamino)-1,7-dihydropurin-6-one
PubChem CID135435090
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name2-(benzylamino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NCc2ccccc2)nc2nc[nH]c12
InChIInChI=1S/C12H11N5O/c18-11-9-10(15-7-14-9)16-12(17-11)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17,18)
InChIKeyXWNJMSJGJFSGRY-UHFFFAOYSA-N
XLogP1.26
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
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3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione
CID 11781054
8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione
CID 15627855
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CID 10084483

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(benzylamino)-1,7-dihydropurin-6-one (CID 135435090) is 2-(benzylamino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(benzylamino)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(benzylamino)-1,7-dihydropurin-6-one is O=c1[nH]c(NCc2ccccc2)nc2nc[nH]c12.
What is the InChIKey of 2-(benzylamino)-1,7-dihydropurin-6-one?
The InChIKey is XWNJMSJGJFSGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c18-11-9-10(15-7-14-9)16-12(17-11)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17,18).
What are the key properties of 2-(benzylamino)-1,7-dihydropurin-6-one?
2-(benzylamino)-1,7-dihydropurin-6-one has a molecular weight of 241.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 135435090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).