2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one

C13H13N5O — CID 141084807

IUPAC2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one
SMILESCN(Cc1ccccc1)c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C13H13N5O/c1-18(7-9-5-3-2-4-6-9)13-16-11-10(12(19)17-13)14-8-15-11/h2-6,8H,7H2,1H3,(H2,14,15,16,17,19)
InChIKeyXPHVQKAFPKXHKK-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.28
Rot. Bonds3

About 2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one

2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one (PubChem CID 141084807) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one
PubChem CID141084807
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one
SMILESCN(Cc1ccccc1)c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C13H13N5O/c1-18(7-9-5-3-2-4-6-9)13-16-11-10(12(19)17-13)14-8-15-11/h2-6,8H,7H2,1H3,(H2,14,15,16,17,19)
InChIKeyXPHVQKAFPKXHKK-UHFFFAOYSA-N
XLogP1.28
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate
CID 175814520
2-phenyl-1,7-dihydropurin-6-one
CID 135531822
N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenylacetamide
CID 135734285
4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136970695
2-methyl-1,7-dihydropurin-6-one
CID 135449674
6-N-methyl-6-N-(2-phenylethyl)-7H-purine-2,6-diamine
CID 44776717
2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one
CID 159738998
N-benzyl-2-chloro-N-ethyl-7H-purin-6-amine
CID 104787062
6-N-benzyl-6-N-propan-2-yl-7H-purine-2,6-diamine
CID 114783307
2-amino-1,7-dihydropurin-6-one;anthracene-9,10-dione
CID 136626730
2-chloro-1,7-dihydropurin-6-one
CID 135421792
2-chloro-1,7-dihydropurin-6-one
CID 160598455

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one (CID 141084807) is 2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one is CN(Cc1ccccc1)c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one?
The InChIKey is XPHVQKAFPKXHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-18(7-9-5-3-2-4-6-9)13-16-11-10(12(19)17-13)14-8-15-11/h2-6,8H,7H2,1H3,(H2,14,15,16,17,19).
What are the key properties of 2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one?
2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one has a molecular weight of 255.28 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one is sourced from PubChem (CID 141084807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).