7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione

C23H29N6O2+ — CID 73338053

IUPAC7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
SMILESCCCC[N+]1=C(n2nc(C)cc2C)N=C2C1C(=O)N(CCc1ccccc1)C(=O)N2C
InChIInChI=1S/C23H29N6O2/c1-5-6-13-27-19-20(24-22(27)29-17(3)15-16(2)25-29)26(4)23(31)28(21(19)30)14-12-18-10-8-7-9-11-18/h7-11,15,19H,5-6,12-14H2,1-4H3/q+1
InChIKeyKXRJSVIUULYONY-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.43
Rot. Bonds6

About 7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione

7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 73338053) has the molecular formula C23H29N6O2+ and a molecular weight of 421.53 g/mol. Its IUPAC name is 7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
PubChem CID73338053
Molecular FormulaC23H29N6O2+
Molecular Weight421.53 g/mol
Exact Mass421.23
IUPAC Name7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
SMILESCCCC[N+]1=C(n2nc(C)cc2C)N=C2C1C(=O)N(CCc1ccccc1)C(=O)N2C
InChIInChI=1S/C23H29N6O2/c1-5-6-13-27-19-20(24-22(27)29-17(3)15-16(2)25-29)26(4)23(31)28(21(19)30)14-12-18-10-8-7-9-11-18/h7-11,15,19H,5-6,12-14H2,1-4H3/q+1
InChIKeyKXRJSVIUULYONY-UHFFFAOYSA-N
XLogP2.43
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74806753
8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-propyl-5H-purin-7-ium-2,6-dione
CID 73337949
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 73338095
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione
CID 73338141
8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 73338153
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 74773854
8-(3,5-dimethylpyrazol-1-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73338061
8-(3,5-dimethylpyrazol-1-yl)-1-(2-methoxyethyl)-3-methyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73338079
ethyl 2-[8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
CID 73338009
7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338266
1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 167999567
1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 73337963

Frequently Asked Questions

What is the IUPAC name of 7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione (CID 73338053) is 7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione is CCCC[N+]1=C(n2nc(C)cc2C)N=C2C1C(=O)N(CCc1ccccc1)C(=O)N2C.
What is the InChIKey of 7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is KXRJSVIUULYONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N6O2/c1-5-6-13-27-19-20(24-22(27)29-17(3)15-16(2)25-29)26(4)23(31)28(21(19)30)14-12-18-10-8-7-9-11-18/h7-11,15,19H,5-6,12-14H2,1-4H3/q+1.
What are the key properties of 7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 421.53 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-phenylethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73338053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).