1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione

C21H19N5O5 — CID 46047678

IUPAC1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C21H19N5O5/c1-3-24-20(27)18-19(25(21(24)28)15-7-5-9-17(11-15)31-2)22-13-23(18)12-14-6-4-8-16(10-14)26(29)30/h4-11,13H,3,12H2,1-2H3
InChIKeyFJKFYNGQHZXQQQ-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.33
Rot. Bonds6

About 1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione

1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 46047678) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is 1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
PubChem CID46047678
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C21H19N5O5/c1-3-24-20(27)18-19(25(21(24)28)15-7-5-9-17(11-15)31-2)22-13-23(18)12-14-6-4-8-16(10-14)26(29)30/h4-11,13H,3,12H2,1-2H3
InChIKeyFJKFYNGQHZXQQQ-UHFFFAOYSA-N
XLogP2.33
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.33
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'}

Analyze 1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione (CID 46047678) is 1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2cccc(OC)c2)c1=O.
What is the InChIKey of 1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is FJKFYNGQHZXQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-3-24-20(27)18-19(25(21(24)28)15-7-5-9-17(11-15)31-2)22-13-23(18)12-14-6-4-8-16(10-14)26(29)30/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 421.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46047678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).