(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium

C12H18N5O2+ — CID 78209478

IUPAC(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium
SMILESCC(C)CC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C12H17N5O2/c1-7(2)5-6-13-11-14-8-9(15-11)16(3)12(19)17(4)10(8)18/h7H,5-6H2,1-4H3/p+1/b13-11+
InChIKeyYZALIZKMTKTFDF-ACCUITESSA-O
MW264.31 g/mol
LogP-3.18
Rot. Bonds3

About (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium

(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium (PubChem CID 78209478) has the molecular formula C12H18N5O2+ and a molecular weight of 264.31 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium
PubChem CID78209478
Molecular FormulaC12H18N5O2+
Molecular Weight264.31 g/mol
Exact Mass264.15
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium
SMILESCC(C)CC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C12H17N5O2/c1-7(2)5-6-13-11-14-8-9(15-11)16(3)12(19)17(4)10(8)18/h7H,5-6H2,1-4H3/p+1/b13-11+
InChIKeyYZALIZKMTKTFDF-ACCUITESSA-O
XLogP-3.18
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 5-3.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium
CID 78202904
1,3-dimethylpteridine-2,4,6,7-tetrone
CID 86280395
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione
CID 38837894
8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione
CID 78215135
1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane
CID 3040789
5,6-diamino-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 4110339
1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4653534
6-(1-aminopropan-2-yl)-1,3,5-trimethylpyrimidine-2,4-dione
CID 83856883
1,3-dimethyl-N-(3-methylbutyl)-2,4-dioxopyrimidine-5-carboxamide
CID 84557715
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium (CID 78209478) is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium is CC(C)CC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium?
The InChIKey is YZALIZKMTKTFDF-ACCUITESSA-O. The full InChI is InChI=1S/C12H17N5O2/c1-7(2)5-6-13-11-14-8-9(15-11)16(3)12(19)17(4)10(8)18/h7H,5-6H2,1-4H3/p+1/b13-11+.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium?
(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium has a molecular weight of 264.31 g/mol, XLogP of -3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-methylbutyl)azanium is sourced from PubChem (CID 78209478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).