N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide

C12H20N6O3 — CID 53237796

IUPACN-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide
SMILESCN1C(=O)C2C(N=CN2CC(=O)NCCCN)N(C)C1=O
InChIInChI=1S/C12H20N6O3/c1-16-10-9(11(20)17(2)12(16)21)18(7-15-10)6-8(19)14-5-3-4-13/h7,9-10H,3-6,13H2,1-2H3,(H,14,19)
InChIKeySMVNCGFMRHQAID-UHFFFAOYSA-N
MW296.33 g/mol
LogP-1.99
Rot. Bonds5

About N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide

N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide (PubChem CID 53237796) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide
PubChem CID53237796
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC NameN-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide
SMILESCN1C(=O)C2C(N=CN2CC(=O)NCCCN)N(C)C1=O
InChIInChI=1S/C12H20N6O3/c1-16-10-9(11(20)17(2)12(16)21)18(7-15-10)6-8(19)14-5-3-4-13/h7,9-10H,3-6,13H2,1-2H3,(H,14,19)
InChIKeySMVNCGFMRHQAID-UHFFFAOYSA-N
XLogP-1.99
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
5-Methylxanthine
CID 129720323
1,3-Dimethyl-7-(2,2,2-trifluoroethyl)-4,5-dihydropurine-2,6-dione
CID 124086900
1,3,5,7-tetramethyl-4H-purine-2,6-dione
CID 151924081
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
9-Tetrahydro-purin-6-one
CID 146977723

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide?
The IUPAC name of N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide (CID 53237796) is N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide.
What is the SMILES notation for N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide?
The canonical SMILES for N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide is CN1C(=O)C2C(N=CN2CC(=O)NCCCN)N(C)C1=O.
What is the InChIKey of N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide?
The InChIKey is SMVNCGFMRHQAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-16-10-9(11(20)17(2)12(16)21)18(7-15-10)6-8(19)14-5-3-4-13/h7,9-10H,3-6,13H2,1-2H3,(H,14,19).
What are the key properties of N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide?
N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide has a molecular weight of 296.33 g/mol, XLogP of -1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide is sourced from PubChem (CID 53237796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).