2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile

C15H22N5O2+ — CID 75609033

IUPAC2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile
SMILESCCCCC1=[N+](CCC)C2C(=O)N(CC#N)C(=O)N(C)C2=N1
InChIInChI=1S/C15H22N5O2/c1-4-6-7-11-17-13-12(19(11)9-5-2)14(21)20(10-8-16)15(22)18(13)3/h12H,4-7,9-10H2,1-3H3/q+1
InChIKeyFJFYJDFKVVYLTB-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.20
Rot. Bonds6

About 2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile

2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile (PubChem CID 75609033) has the molecular formula C15H22N5O2+ and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile
PubChem CID75609033
Molecular FormulaC15H22N5O2+
Molecular Weight304.37 g/mol
Exact Mass304.18
IUPAC Name2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile
SMILESCCCCC1=[N+](CCC)C2C(=O)N(CC#N)C(=O)N(C)C2=N1
InChIInChI=1S/C15H22N5O2/c1-4-6-7-11-17-13-12(19(11)9-5-2)14(21)20(10-8-16)15(22)18(13)3/h12H,4-7,9-10H2,1-3H3/q+1
InChIKeyFJFYJDFKVVYLTB-UHFFFAOYSA-N
XLogP1.20
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-propyl-5H-purin-7-ium-2,6-dione
CID 74770872
8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 78203575
7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74483300
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-pentyl-5H-purin-7-ium-2,6-dione
CID 78379086
7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78373474
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202843
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 75689041
1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78295938
1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile
CID 78176083
7-butyl-8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74738704
7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338266

Frequently Asked Questions

What is the IUPAC name of 2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile?
The IUPAC name of 2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile (CID 75609033) is 2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile.
What is the SMILES notation for 2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile?
The canonical SMILES for 2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile is CCCCC1=[N+](CCC)C2C(=O)N(CC#N)C(=O)N(C)C2=N1.
What is the InChIKey of 2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile?
The InChIKey is FJFYJDFKVVYLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N5O2/c1-4-6-7-11-17-13-12(19(11)9-5-2)14(21)20(10-8-16)15(22)18(13)3/h12H,4-7,9-10H2,1-3H3/q+1.
What are the key properties of 2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile?
2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile has a molecular weight of 304.37 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile is sourced from PubChem (CID 75609033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).