7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione

C21H17N5O4 — CID 42853089

IUPAC7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H17N5O4/c1-2-11-24-20(27)18-19(25(21(24)28)16-8-4-3-5-9-16)22-14-23(18)13-15-7-6-10-17(12-15)26(29)30/h2-10,12,14H,1,11,13H2
InChIKeyNMPLJGNDXFLYOD-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.49
Rot. Bonds6

About 7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione

7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione (PubChem CID 42853089) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione
PubChem CID42853089
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H17N5O4/c1-2-11-24-20(27)18-19(25(21(24)28)16-8-4-3-5-9-16)22-14-23(18)13-15-7-6-10-17(12-15)26(29)30/h2-10,12,14H,1,11,13H2
InChIKeyNMPLJGNDXFLYOD-UHFFFAOYSA-N
XLogP2.49
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047479
1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047678
1-(2-methoxyethyl)-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 42863003
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663
1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 42863008
1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047752
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46061825
methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
CID 46158868
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047120
7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 46047394

Frequently Asked Questions

What is the IUPAC name of 7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione (CID 42853089) is 7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccccc2)c1=O.
What is the InChIKey of 7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione?
The InChIKey is NMPLJGNDXFLYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-2-11-24-20(27)18-19(25(21(24)28)16-8-4-3-5-9-16)22-14-23(18)13-15-7-6-10-17(12-15)26(29)30/h2-10,12,14H,1,11,13H2.
What are the key properties of 7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione?
7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione has a molecular weight of 403.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 42853089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).