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

C23H22ClN5O4 — CID 42863033

IUPAC3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCC(C)CCn1c(=O)c2c(ncn2Cc2ccc([N+](=O)[O-])cc2)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C23H22ClN5O4/c1-15(2)11-12-27-22(30)20-21(28(23(27)31)19-6-4-3-5-18(19)24)25-14-26(20)13-16-7-9-17(10-8-16)29(32)33/h3-10,14-15H,11-13H2,1-2H3
InChIKeyUDKGSHWTGWZQJP-UHFFFAOYSA-N
MW467.91 g/mol
LogP4.00
Rot. Bonds7

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

3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 42863033) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
PubChem CID42863033
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCC(C)CCn1c(=O)c2c(ncn2Cc2ccc([N+](=O)[O-])cc2)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C23H22ClN5O4/c1-15(2)11-12-27-22(30)20-21(28(23(27)31)19-6-4-3-5-18(19)24)25-14-26(20)13-16-7-9-17(10-8-16)29(32)33/h3-10,14-15H,11-13H2,1-2H3
InChIKeyUDKGSHWTGWZQJP-UHFFFAOYSA-N
XLogP4.00
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.00
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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Related Compounds

3-(2-chlorophenyl)-7-[(4-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047159
3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047584
1-(3-methylbutyl)-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047324
3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047157
3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061631
3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione
CID 42863312
1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 42863008
7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione
CID 46047390
2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062012
3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46158861
3-(4-chlorophenyl)-1-(3-methylbutyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46047294
3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047446

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione (CID 42863033) is 3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione is CC(C)CCn1c(=O)c2c(ncn2Cc2ccc([N+](=O)[O-])cc2)n(-c2ccccc2Cl)c1=O.
What is the InChIKey of 3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is UDKGSHWTGWZQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-15(2)11-12-27-22(30)20-21(28(23(27)31)19-6-4-3-5-18(19)24)25-14-26(20)13-16-7-9-17(10-8-16)29(32)33/h3-10,14-15H,11-13H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 467.91 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 42863033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).