1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione

C20H17N5O4 — CID 8522683

IUPAC1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2nc([N+](=O)[O-])n(Cc3ccc(-c4ccccc4)cc3)c2n(C)c1=O
InChIInChI=1S/C20H17N5O4/c1-22-17-16(18(26)23(2)20(22)27)21-19(25(28)29)24(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyYSXPVABYXGLJSL-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.06
Rot. Bonds4

About 1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione

1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione (PubChem CID 8522683) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione
PubChem CID8522683
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2nc([N+](=O)[O-])n(Cc3ccc(-c4ccccc4)cc3)c2n(C)c1=O
InChIInChI=1S/C20H17N5O4/c1-22-17-16(18(26)23(2)20(22)27)21-19(25(28)29)24(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyYSXPVABYXGLJSL-UHFFFAOYSA-N
XLogP2.06
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione
CID 8522662
1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione
CID 9358629
1-benzyl-7-chloro-3-methyl-6-phenylpteridine-2,4-dione
CID 11463083
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid
CID 45032940
3-benzyl-7-methyl-8-nitropurine-2,6-dione
CID 10380105
8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 39533757
3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid
CID 45032939
2-benzyl-4-methyl-6-phenyl-1,2,4-triazine-3,5-dione
CID 171781819
8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione
CID 133109922
1,3-dimethyl-7-(4-phenylphenyl)pteridine-2,4-dione
CID 71399040
5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione
CID 50783036

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione (CID 8522683) is 1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione is Cn1c(=O)c2nc([N+](=O)[O-])n(Cc3ccc(-c4ccccc4)cc3)c2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione?
The InChIKey is YSXPVABYXGLJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-22-17-16(18(26)23(2)20(22)27)21-19(25(28)29)24(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of 1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione?
1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione has a molecular weight of 391.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 8522683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).