2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide

C14H22N6O3 — CID 78203643

IUPAC2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCCC1)N2CC(N)=O
InChIInChI=1S/C14H22N6O3/c1-18-11-10(12(22)17-14(18)23)20(8-9(15)21)13(16-11)19-6-4-2-3-5-7-19/h10-11H,2-8H2,1H3,(H2,15,21)(H,17,22,23)
InChIKeySVWODZIRKPXZJV-UHFFFAOYSA-N
MW322.37 g/mol
LogP-1.10
Rot. Bonds2

About 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide

2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide (PubChem CID 78203643) has the molecular formula C14H22N6O3 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide.

Molecular Properties

Compound Name2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
PubChem CID78203643
Molecular FormulaC14H22N6O3
Molecular Weight322.37 g/mol
Exact Mass322.18
IUPAC Name2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCCC1)N2CC(N)=O
InChIInChI=1S/C14H22N6O3/c1-18-11-10(12(22)17-14(18)23)20(8-9(15)21)13(16-11)19-6-4-2-3-5-7-19/h10-11H,2-8H2,1H3,(H2,15,21)(H,17,22,23)
InChIKeySVWODZIRKPXZJV-UHFFFAOYSA-N
XLogP-1.10
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide 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 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide?
The IUPAC name of 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide (CID 78203643) is 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide.
What is the SMILES notation for 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide?
The canonical SMILES for 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide is CN1C(=O)NC(=O)C2C1N=C(N1CCCCCC1)N2CC(N)=O.
What is the InChIKey of 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide?
The InChIKey is SVWODZIRKPXZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O3/c1-18-11-10(12(22)17-14(18)23)20(8-9(15)21)13(16-11)19-6-4-2-3-5-7-19/h10-11H,2-8H2,1H3,(H2,15,21)(H,17,22,23).
What are the key properties of 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide?
2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide has a molecular weight of 322.37 g/mol, XLogP of -1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide is sourced from PubChem (CID 78203643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).