8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one

C12H10N6O3 — CID 137254771

IUPAC8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one
SMILESCc1nc2nc(N)n(-c3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]1
InChIInChI=1S/C12H10N6O3/c1-6-14-10-9(11(19)15-6)17(12(13)16-10)7-2-4-8(5-3-7)18(20)21/h2-5H,1H3,(H3,13,14,15,16,19)
InChIKeyODPSAIDUWTTZNX-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.91
Rot. Bonds2

About 8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one

8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one (PubChem CID 137254771) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one.

Molecular Properties

Compound Name8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one
PubChem CID137254771
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one
SMILESCc1nc2nc(N)n(-c3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]1
InChIInChI=1S/C12H10N6O3/c1-6-14-10-9(11(19)15-6)17(12(13)16-10)7-2-4-8(5-3-7)18(20)21/h2-5H,1H3,(H3,13,14,15,16,19)
InChIKeyODPSAIDUWTTZNX-UHFFFAOYSA-N
XLogP0.91
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 10891485
8-amino-7-(3-nitrophenyl)-1H-purin-6-one
CID 137254738
3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58533287
6-chloro-8-methyl-7-(4-nitrophenyl)purine
CID 132588094
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline
CID 134566023
(5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577758
7-(4-chlorophenyl)-2-methyl-1H-purin-6-one
CID 137254763
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole
CID 682767
4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
CID 20685081
5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline
CID 157103551

Frequently Asked Questions

What is the IUPAC name of 8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one?
The IUPAC name of 8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one (CID 137254771) is 8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one.
What is the SMILES notation for 8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one?
The canonical SMILES for 8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one is Cc1nc2nc(N)n(-c3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]1.
What is the InChIKey of 8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one?
The InChIKey is ODPSAIDUWTTZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c1-6-14-10-9(11(19)15-6)17(12(13)16-10)7-2-4-8(5-3-7)18(20)21/h2-5H,1H3,(H3,13,14,15,16,19).
What are the key properties of 8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one?
8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one has a molecular weight of 286.25 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one is sourced from PubChem (CID 137254771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).