7-benzyl-2-(methylamino)-1H-purin-6-one

C13H13N5O — CID 135412450

IUPAC7-benzyl-2-(methylamino)-1H-purin-6-one
SMILESCNc1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C13H13N5O/c1-14-13-16-11-10(12(19)17-13)18(8-15-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,14,16,17,19)
InChIKeyFYLZMHSYOGMWLN-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.21
Rot. Bonds3

About 7-benzyl-2-(methylamino)-1H-purin-6-one

7-benzyl-2-(methylamino)-1H-purin-6-one (PubChem CID 135412450) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 7-benzyl-2-(methylamino)-1H-purin-6-one.

Molecular Properties

Compound Name7-benzyl-2-(methylamino)-1H-purin-6-one
PubChem CID135412450
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name7-benzyl-2-(methylamino)-1H-purin-6-one
SMILESCNc1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C13H13N5O/c1-14-13-16-11-10(12(19)17-13)18(8-15-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,14,16,17,19)
InChIKeyFYLZMHSYOGMWLN-UHFFFAOYSA-N
XLogP1.21
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-(methylamino)-1H-purin-6-one?
The IUPAC name of 7-benzyl-2-(methylamino)-1H-purin-6-one (CID 135412450) is 7-benzyl-2-(methylamino)-1H-purin-6-one.
What is the SMILES notation for 7-benzyl-2-(methylamino)-1H-purin-6-one?
The canonical SMILES for 7-benzyl-2-(methylamino)-1H-purin-6-one is CNc1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 7-benzyl-2-(methylamino)-1H-purin-6-one?
The InChIKey is FYLZMHSYOGMWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-14-13-16-11-10(12(19)17-13)18(8-15-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,14,16,17,19).
What are the key properties of 7-benzyl-2-(methylamino)-1H-purin-6-one?
7-benzyl-2-(methylamino)-1H-purin-6-one has a molecular weight of 255.28 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-(methylamino)-1H-purin-6-one is sourced from PubChem (CID 135412450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).