3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione

C17H19N5O4 — CID 3879767

IUPAC3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc([N+](=O)[O-])cc1)n2CC
InChIInChI=1S/C17H19N5O4/c1-3-5-10-21-15-13(16(23)19-17(21)24)20(4-2)14(18-15)11-6-8-12(9-7-11)22(25)26/h6-9H,3-5,10H2,1-2H3,(H,19,23,24)
InChIKeyIYIPKVPERGSWQI-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.28
Rot. Bonds6

About 3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione

3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione (PubChem CID 3879767) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione
PubChem CID3879767
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc([N+](=O)[O-])cc1)n2CC
InChIInChI=1S/C17H19N5O4/c1-3-5-10-21-15-13(16(23)19-17(21)24)20(4-2)14(18-15)11-6-8-12(9-7-11)22(25)26/h6-9H,3-5,10H2,1-2H3,(H,19,23,24)
InChIKeyIYIPKVPERGSWQI-UHFFFAOYSA-N
XLogP2.28
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione (CID 3879767) is 3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc([N+](=O)[O-])cc1)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione?
The InChIKey is IYIPKVPERGSWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-3-5-10-21-15-13(16(23)19-17(21)24)20(4-2)14(18-15)11-6-8-12(9-7-11)22(25)26/h6-9H,3-5,10H2,1-2H3,(H,19,23,24).
What are the key properties of 3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione?
3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione has a molecular weight of 357.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione is sourced from PubChem (CID 3879767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).