2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one

C13H13N5O — CID 123912992

IUPAC2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one
SMILESCc1ccc(-n2c(N)nc3nc[nH]c3c2=O)c(C)c1
InChIInChI=1S/C13H13N5O/c1-7-3-4-9(8(2)5-7)18-12(19)10-11(16-6-15-10)17-13(18)14/h3-6H,1-2H3,(H2,14,17)(H,15,16)
InChIKeyNRXYFHJEPIUKIH-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.31
Rot. Bonds1

About 2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one

2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one (PubChem CID 123912992) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one.

Molecular Properties

Compound Name2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one
PubChem CID123912992
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one
SMILESCc1ccc(-n2c(N)nc3nc[nH]c3c2=O)c(C)c1
InChIInChI=1S/C13H13N5O/c1-7-3-4-9(8(2)5-7)18-12(19)10-11(16-6-15-10)17-13(18)14/h3-6H,1-2H3,(H2,14,17)(H,15,16)
InChIKeyNRXYFHJEPIUKIH-UHFFFAOYSA-N
XLogP1.31
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,2-diamino-7H-purin-6-one
CID 15628862
2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one
CID 67617358
2-amino-3-(4-fluoro-2-methylphenyl)-6-methylquinazolin-4-one
CID 123570172
2-amino-1-ethyl-7H-purin-6-one
CID 18378033
bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
CID 67908400
2-amino-1-cyclopentyl-7H-purin-6-one
CID 71283680
2-amino-1-ethoxy-7H-purin-6-one
CID 174590702
3-amino-6-(2,4-dimethylanilino)-5-(2,4-dimethylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 10761943
2-amino-1-chloro-7H-purin-6-one;ethyl acetate
CID 87238739
2-amino-1-(2-phenylpropyl)-7H-purin-6-one;hydrochloride
CID 126666255
2-amino-1-[fluoro(phenyl)methyl]-7H-purin-6-one
CID 67067452
1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one
CID 19757652

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one?
The IUPAC name of 2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one (CID 123912992) is 2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one.
What is the SMILES notation for 2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one?
The canonical SMILES for 2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one is Cc1ccc(-n2c(N)nc3nc[nH]c3c2=O)c(C)c1.
What is the InChIKey of 2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one?
The InChIKey is NRXYFHJEPIUKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-7-3-4-9(8(2)5-7)18-12(19)10-11(16-6-15-10)17-13(18)14/h3-6H,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of 2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one?
2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one has a molecular weight of 255.28 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one is sourced from PubChem (CID 123912992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).