3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione

C23H16ClN5O5 — CID 3938268

IUPAC3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione
SMILESCn1c(-c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H16ClN5O5/c1-27-19-21(28(23(31)26-22(19)30)12-13-5-3-2-4-6-13)25-20(27)18-10-9-17(34-18)15-8-7-14(29(32)33)11-16(15)24/h2-11H,12H2,1H3,(H,26,30,31)
InChIKeyUVROFDUUMMXXPH-UHFFFAOYSA-N
MW477.86 g/mol
LogP3.96
Rot. Bonds5

About 3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione

3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione (PubChem CID 3938268) has the molecular formula C23H16ClN5O5 and a molecular weight of 477.86 g/mol. Its IUPAC name is 3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione
PubChem CID3938268
Molecular FormulaC23H16ClN5O5
Molecular Weight477.86 g/mol
Exact Mass477.08
IUPAC Name3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione
SMILESCn1c(-c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H16ClN5O5/c1-27-19-21(28(23(31)26-22(19)30)12-13-5-3-2-4-6-13)25-20(27)18-10-9-17(34-18)15-8-7-14(29(32)33)11-16(15)24/h2-11H,12H2,1H3,(H,26,30,31)
InChIKeyUVROFDUUMMXXPH-UHFFFAOYSA-N
XLogP3.96
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
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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Related Compounds

3-benzyl-7-methyl-8-nitropurine-2,6-dione
CID 10380105
3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione
CID 167799062
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 1108706
3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione
CID 2998299
3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione
CID 166186470
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile
CID 4878838
8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 3922051
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502
6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 40771090
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344
5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole
CID 129161872

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione (CID 3938268) is 3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione is Cn1c(-c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione?
The InChIKey is UVROFDUUMMXXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O5/c1-27-19-21(28(23(31)26-22(19)30)12-13-5-3-2-4-6-13)25-20(27)18-10-9-17(34-18)15-8-7-14(29(32)33)11-16(15)24/h2-11H,12H2,1H3,(H,26,30,31).
What are the key properties of 3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione?
3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione has a molecular weight of 477.86 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 3938268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).