1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione

C16H24N6O2 — CID 705232

IUPAC1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione
SMILESCN1CCCCC/C1=N\CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H24N6O2/c1-19-9-6-4-5-7-12(19)17-8-10-22-11-18-14-13(22)15(23)21(3)16(24)20(14)2/h11H,4-10H2,1-3H3/b17-12+
InChIKeyUHFALZIVWOPQHL-SFQUDFHCSA-N
MW332.41 g/mol
LogP0.34
Rot. Bonds3

About 1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione (PubChem CID 705232) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione
PubChem CID705232
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione
SMILESCN1CCCCC/C1=N\CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H24N6O2/c1-19-9-6-4-5-7-12(19)17-8-10-22-11-18-14-13(22)15(23)21(3)16(24)20(14)2/h11H,4-10H2,1-3H3/b17-12+
InChIKeyUHFALZIVWOPQHL-SFQUDFHCSA-N
XLogP0.34
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione
CID 4290994
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione
CID 167796880
1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione
CID 6924214
1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione
CID 706205
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione (CID 705232) is 1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione is CN1CCCCC/C1=N\CCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione?
The InChIKey is UHFALZIVWOPQHL-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-19-9-6-4-5-7-12(19)17-8-10-22-11-18-14-13(22)15(23)21(3)16(24)20(14)2/h11H,4-10H2,1-3H3/b17-12+.
What are the key properties of 1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione has a molecular weight of 332.41 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione is sourced from PubChem (CID 705232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).