7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione

C20H23N5O4 — CID 5374479

IUPAC7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3cccc([N+](=O)[O-])c3)n2C)n(CCC)c1=O
InChIInChI=1S/C20H23N5O4/c1-4-11-23-18-17(19(26)24(12-5-2)20(23)27)22(3)16(21-18)10-9-14-7-6-8-15(13-14)25(28)29/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+
InChIKeyFSQZXSLHVPLXTR-MDZDMXLPSA-N
MW397.44 g/mol
LogP2.80
Rot. Bonds7

About 7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione

7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione (PubChem CID 5374479) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione
PubChem CID5374479
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3cccc([N+](=O)[O-])c3)n2C)n(CCC)c1=O
InChIInChI=1S/C20H23N5O4/c1-4-11-23-18-17(19(26)24(12-5-2)20(23)27)22(3)16(21-18)10-9-14-7-6-8-15(13-14)25(28)29/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+
InChIKeyFSQZXSLHVPLXTR-MDZDMXLPSA-N
XLogP2.80
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione (CID 5374479) is 7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(/C=C/c3cccc([N+](=O)[O-])c3)n2C)n(CCC)c1=O.
What is the InChIKey of 7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione?
The InChIKey is FSQZXSLHVPLXTR-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-4-11-23-18-17(19(26)24(12-5-2)20(23)27)22(3)16(21-18)10-9-14-7-6-8-15(13-14)25(28)29/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+.
What are the key properties of 7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione?
7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione has a molecular weight of 397.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 5374479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).