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

C17H21ClN5O2+ — CID 78304363

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
SMILESCCCNC1=[N+](Cc2ccc(Cl)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H20ClN5O2/c1-4-9-19-16-20-14-13(15(24)22(3)17(25)21(14)2)23(16)10-11-5-7-12(18)8-6-11/h5-8,13H,4,9-10H2,1-3H3/p+1
InChIKeyQTNIAQXNDBPXRV-UHFFFAOYSA-O
MW362.84 g/mol
LogP1.51
Rot. Bonds4

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

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione (PubChem CID 78304363) has the molecular formula C17H21ClN5O2+ and a molecular weight of 362.84 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
PubChem CID78304363
Molecular FormulaC17H21ClN5O2+
Molecular Weight362.84 g/mol
Exact Mass362.14
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
SMILESCCCNC1=[N+](Cc2ccc(Cl)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H20ClN5O2/c1-4-9-19-16-20-14-13(15(24)22(3)17(25)21(14)2)23(16)10-11-5-7-12(18)8-6-11/h5-8,13H,4,9-10H2,1-3H3/p+1
InChIKeyQTNIAQXNDBPXRV-UHFFFAOYSA-O
XLogP1.51
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 51.51
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-(methylamino)-5H-purin-7-ium-2,6-dione
CID 78208112
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
CID 78333785
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
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-(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
7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212695
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73221264
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
2-[8-(5-chloro-2-methylanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74415389

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione (CID 78304363) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione is CCCNC1=[N+](Cc2ccc(Cl)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione?
The InChIKey is QTNIAQXNDBPXRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN5O2/c1-4-9-19-16-20-14-13(15(24)22(3)17(25)21(14)2)23(16)10-11-5-7-12(18)8-6-11/h5-8,13H,4,9-10H2,1-3H3/p+1.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione has a molecular weight of 362.84 g/mol, XLogP of 1.51, 4 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-(propylamino)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78304363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).