8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

C13H21N5O2 — CID 78203620

IUPAC8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCCC1)N2C
InChIInChI=1S/C13H21N5O2/c1-16-9-10(17(2)13(20)15-11(9)19)14-12(16)18-7-5-3-4-6-8-18/h9-10H,3-8H2,1-2H3,(H,15,19,20)
InChIKeyDHSNIGQHXJNIEQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.04
Rot. Bonds

About 8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 78203620) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID78203620
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCCC1)N2C
InChIInChI=1S/C13H21N5O2/c1-16-9-10(17(2)13(20)15-11(9)19)14-12(16)18-7-5-3-4-6-8-18/h9-10H,3-8H2,1-2H3,(H,15,19,20)
InChIKeyDHSNIGQHXJNIEQ-UHFFFAOYSA-N
XLogP0.04
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
(3S)-3-amino-N-[(2Z)-2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide
CID 135542700
1-(5-Fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 118505248
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
(3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide
CID 136828275
1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(2-methylbutyl)acetamide
CID 54760769
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-methylacetamide
CID 59121523
7-cyclohexyl-1,3,4-trimethyl-8-piperazin-1-yl-5H-purine-2,6-dione
CID 70129820
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 78203620) is 8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCCCCC1)N2C.
What is the InChIKey of 8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is DHSNIGQHXJNIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-16-9-10(17(2)13(20)15-11(9)19)14-12(16)18-7-5-3-4-6-8-18/h9-10H,3-8H2,1-2H3,(H,15,19,20).
What are the key properties of 8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78203620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).