4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile

C11H13N5O2 — CID 162419679

IUPAC4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile
SMILESCn1c(=O)c2ncn(CCCC#N)c2n(C)c1=O
InChIInChI=1S/C11H13N5O2/c1-14-9-8(10(17)15(2)11(14)18)13-7-16(9)6-4-3-5-12/h7H,3-4,6H2,1-2H3
InChIKeyRGUXGJJKRKLDGR-UHFFFAOYSA-N
MW247.26 g/mol
LogP-0.26
Rot. Bonds3

About 4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile

4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile (PubChem CID 162419679) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile
PubChem CID162419679
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile
SMILESCn1c(=O)c2ncn(CCCC#N)c2n(C)c1=O
InChIInChI=1S/C11H13N5O2/c1-14-9-8(10(17)15(2)11(14)18)13-7-16(9)6-4-3-5-12/h7H,3-4,6H2,1-2H3
InChIKeyRGUXGJJKRKLDGR-UHFFFAOYSA-N
XLogP-0.26
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione
CID 66576032
4-(4,5-dimethylimidazol-1-yl)butanenitrile
CID 62350743
methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
CID 6472299
9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 142408991
9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione
CID 11501545
9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 72737414
9-acetyl-1,3-dimethylpurine-2,6-dione
CID 91727362
(1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine
CID 11662619
9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23770620
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 4665640
3-(4,5-dimethylimidazol-1-yl)propanenitrile
CID 62350561
3-ethenyl-1,9-dimethylpurine-2,6-dione
CID 163667469

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile (CID 162419679) is 4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile is Cn1c(=O)c2ncn(CCCC#N)c2n(C)c1=O.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile?
The InChIKey is RGUXGJJKRKLDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-14-9-8(10(17)15(2)11(14)18)13-7-16(9)6-4-3-5-12/h7H,3-4,6H2,1-2H3.
What are the key properties of 4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile?
4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile has a molecular weight of 247.26 g/mol, XLogP of -0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile is sourced from PubChem (CID 162419679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).