8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione

C24H25N5O5 — CID 5181343

IUPAC8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(C(C)(C)C)cc3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O
InChIInChI=1S/C24H25N5O5/c1-24(2,3)16-8-12-18(13-9-16)34-22-25-20-19(21(30)27(5)23(31)26(20)4)28(22)14-15-6-10-17(11-7-15)29(32)33/h6-13H,14H2,1-5H3
InChIKeyNPCDSOSUKUGYRD-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.48
Rot. Bonds5

About 8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione

8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 5181343) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
PubChem CID5181343
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(C(C)(C)C)cc3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O
InChIInChI=1S/C24H25N5O5/c1-24(2,3)16-8-12-18(13-9-16)34-22-25-20-19(21(30)27(5)23(31)26(20)4)28(22)14-15-6-10-17(11-7-15)29(32)33/h6-13H,14H2,1-5H3
InChIKeyNPCDSOSUKUGYRD-UHFFFAOYSA-N
XLogP3.48
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 132818916
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
CID 4607938
1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 90403709
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
7-[(2-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1276974
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(oxolan-2-ylmethylamino)purine-2,6-dione
CID 4889302
1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione
CID 41065506

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione (CID 5181343) is 8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc(C(C)(C)C)cc3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O.
What is the InChIKey of 8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is NPCDSOSUKUGYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-24(2,3)16-8-12-18(13-9-16)34-22-25-20-19(21(30)27(5)23(31)26(20)4)28(22)14-15-6-10-17(11-7-15)29(32)33/h6-13H,14H2,1-5H3.
What are the key properties of 8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 463.49 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 5181343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).