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

C19H25FN5O2+ — CID 78333660

IUPAC7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione
SMILESCC(C)CCNC1=[N+](Cc2ccc(F)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C19H24FN5O2/c1-12(2)9-10-21-18-22-16-15(17(26)24(4)19(27)23(16)3)25(18)11-13-5-7-14(20)8-6-13/h5-8,12,15H,9-11H2,1-4H3/p+1
InChIKeyQEDKUEYETZAVKH-UHFFFAOYSA-O
MW374.44 g/mol
LogP1.63
Rot. Bonds5

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

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione (PubChem CID 78333660) has the molecular formula C19H25FN5O2+ and a molecular weight of 374.44 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione
PubChem CID78333660
Molecular FormulaC19H25FN5O2+
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione
SMILESCC(C)CCNC1=[N+](Cc2ccc(F)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C19H24FN5O2/c1-12(2)9-10-21-18-22-16-15(17(26)24(4)19(27)23(16)3)25(18)11-13-5-7-14(20)8-6-13/h5-8,12,15H,9-11H2,1-4H3/p+1
InChIKeyQEDKUEYETZAVKH-UHFFFAOYSA-O
XLogP1.63
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.63
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-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212695
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78354219
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
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 78212941
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78326825
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78201470
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78439850
7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305622
8-(3,5-dimethylpyrazol-1-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73338061

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione (CID 78333660) is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione is CC(C)CCNC1=[N+](Cc2ccc(F)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione?
The InChIKey is QEDKUEYETZAVKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24FN5O2/c1-12(2)9-10-21-18-22-16-15(17(26)24(4)19(27)23(16)3)25(18)11-13-5-7-14(20)8-6-13/h5-8,12,15H,9-11H2,1-4H3/p+1.
What are the key properties of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione?
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione has a molecular weight of 374.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78333660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).