1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione

C21H19N5O4 — CID 46047479

IUPAC1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C21H19N5O4/c1-3-24-20(27)18-19(25(21(24)28)16-9-7-14(2)8-10-16)22-13-23(18)12-15-5-4-6-17(11-15)26(29)30/h4-11,13H,3,12H2,1-2H3
InChIKeyWHHDTWIHISRESR-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.63
Rot. Bonds5

About 1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione

1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 46047479) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
PubChem CID46047479
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C21H19N5O4/c1-3-24-20(27)18-19(25(21(24)28)16-9-7-14(2)8-10-16)22-13-23(18)12-15-5-4-6-17(11-15)26(29)30/h4-11,13H,3,12H2,1-2H3
InChIKeyWHHDTWIHISRESR-UHFFFAOYSA-N
XLogP2.63
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.63
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 1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione (CID 46047479) is 1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of 1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is WHHDTWIHISRESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-3-24-20(27)18-19(25(21(24)28)16-9-7-14(2)8-10-16)22-13-23(18)12-15-5-4-6-17(11-15)26(29)30/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 405.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46047479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).