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

C21H19N5O4 — CID 3442864

IUPAC3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(Cc1cccc([N+](=O)[O-])c1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C21H19N5O4/c1-2-23-14-22-19-18(23)20(27)25(13-16-9-6-10-17(11-16)26(29)30)21(28)24(19)12-15-7-4-3-5-8-15/h3-11,14H,2,12-13H2,1H3
InChIKeyKLVRRSNTWASLPW-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.38
Rot. Bonds6

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

3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 3442864) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione
PubChem CID3442864
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(Cc1cccc([N+](=O)[O-])c1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C21H19N5O4/c1-2-23-14-22-19-18(23)20(27)25(13-16-9-6-10-17(11-16)26(29)30)21(28)24(19)12-15-7-4-3-5-8-15/h3-11,14H,2,12-13H2,1H3
InChIKeyKLVRRSNTWASLPW-UHFFFAOYSA-N
XLogP2.38
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.38
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 3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione (CID 3442864) is 3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione is CCn1cnc2c1c(=O)n(Cc1cccc([N+](=O)[O-])c1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is KLVRRSNTWASLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-2-23-14-22-19-18(23)20(27)25(13-16-9-6-10-17(11-16)26(29)30)21(28)24(19)12-15-7-4-3-5-8-15/h3-11,14H,2,12-13H2,1H3.
What are the key properties of 3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione?
3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 405.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 3442864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).