7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione

C22H23ClN5O2+ — CID 78333785

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(NCCc3ccccc3)=[N+]2Cc2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C22H22ClN5O2/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-8-10-17(23)11-9-16)21(25-19)24-13-12-15-6-4-3-5-7-15/h3-11,18H,12-14H2,1-2H3/p+1
InChIKeyUZXADYFZGVSWPH-UHFFFAOYSA-O
MW424.91 g/mol
LogP2.35
Rot. Bonds5

About 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione (PubChem CID 78333785) has the molecular formula C22H23ClN5O2+ and a molecular weight of 424.91 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
PubChem CID78333785
Molecular FormulaC22H23ClN5O2+
Molecular Weight424.91 g/mol
Exact Mass424.15
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(NCCc3ccccc3)=[N+]2Cc2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C22H22ClN5O2/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-8-10-17(23)11-9-16)21(25-19)24-13-12-15-6-4-3-5-7-15/h3-11,18H,12-14H2,1-2H3/p+1
InChIKeyUZXADYFZGVSWPH-UHFFFAOYSA-O
XLogP2.35
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 78304363
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 78208112
7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78304901
7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74741894
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78354219
7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78201470
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione
CID 78333660
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78214876
7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212695
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione (CID 78333785) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(NCCc3ccccc3)=[N+]2Cc2ccc(Cl)cc2)N(C)C1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione?
The InChIKey is UZXADYFZGVSWPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22ClN5O2/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-8-10-17(23)11-9-16)21(25-19)24-13-12-15-6-4-3-5-7-15/h3-11,18H,12-14H2,1-2H3/p+1.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione has a molecular weight of 424.91 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78333785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).