2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide

C9H13N5O3 — CID 21212417

IUPAC2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide
SMILESCN1C(=O)C2N=CN(CC(N)=O)C2N(C)C1=O
InChIInChI=1S/C9H13N5O3/c1-12-7-6(8(16)13(2)9(12)17)11-4-14(7)3-5(10)15/h4,6-7H,3H2,1-2H3,(H2,10,15)
InChIKeyWAYKMDXCKDNGIB-UHFFFAOYSA-N
MW239.24 g/mol
LogP-1.97
Rot. Bonds2

About 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide (PubChem CID 21212417) has the molecular formula C9H13N5O3 and a molecular weight of 239.24 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide
PubChem CID21212417
Molecular FormulaC9H13N5O3
Molecular Weight239.24 g/mol
Exact Mass239.10
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide
SMILESCN1C(=O)C2N=CN(CC(N)=O)C2N(C)C1=O
InChIInChI=1S/C9H13N5O3/c1-12-7-6(8(16)13(2)9(12)17)11-4-14(7)3-5(10)15/h4,6-7H,3H2,1-2H3,(H2,10,15)
InChIKeyWAYKMDXCKDNGIB-UHFFFAOYSA-N
XLogP-1.97
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1,3,4,5-Tetrahydropurine-2,6-dione
CID 9855531
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1,3,7-Trimethylxanthine, TMS
CID 427849
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
5-Methylxanthine
CID 129720323
1-(5-Fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 118505248

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide (CID 21212417) is 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide is CN1C(=O)C2N=CN(CC(N)=O)C2N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide?
The InChIKey is WAYKMDXCKDNGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-12-7-6(8(16)13(2)9(12)17)11-4-14(7)3-5(10)15/h4,6-7H,3H2,1-2H3,(H2,10,15).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide?
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide has a molecular weight of 239.24 g/mol, XLogP of -1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)acetamide is sourced from PubChem (CID 21212417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).