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

C17H15N7O4 — CID 1337495

IUPAC8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(-n3ccnc3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O
InChIInChI=1S/C17H15N7O4/c1-20-14-13(15(25)21(2)17(20)26)23(16(19-14)22-8-7-18-10-22)9-11-3-5-12(6-4-11)24(27)28/h3-8,10H,9H2,1-2H3
InChIKeyFXYBDJRODYEHMM-UHFFFAOYSA-N
MW381.35 g/mol
LogP0.58
Rot. Bonds4

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

8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 1337495) has the molecular formula C17H15N7O4 and a molecular weight of 381.35 g/mol. Its IUPAC name is 8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
PubChem CID1337495
Molecular FormulaC17H15N7O4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(-n3ccnc3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O
InChIInChI=1S/C17H15N7O4/c1-20-14-13(15(25)21(2)17(20)26)23(16(19-14)22-8-7-18-10-22)9-11-3-5-12(6-4-11)24(27)28/h3-8,10H,9H2,1-2H3
InChIKeyFXYBDJRODYEHMM-UHFFFAOYSA-N
XLogP0.58
TPSA122.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione (CID 1337495) is 8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(-n3ccnc3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O.
What is the InChIKey of 8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is FXYBDJRODYEHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O4/c1-20-14-13(15(25)21(2)17(20)26)23(16(19-14)22-8-7-18-10-22)9-11-3-5-12(6-4-11)24(27)28/h3-8,10H,9H2,1-2H3.
What are the key properties of 8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 381.35 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imidazol-1-yl-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 1337495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).