2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide

C13H22N6O3 — CID 53237794

IUPAC2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide
SMILESCNCCCNC(=O)CN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H22N6O3/c1-14-5-4-6-15-9(20)7-19-8-16-11-10(19)12(21)18(3)13(22)17(11)2/h8,10-11,14H,4-7H2,1-3H3,(H,15,20)
InChIKeyYQFRKZHNNQUHFW-UHFFFAOYSA-N
MW310.36 g/mol
LogP-1.73
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide (PubChem CID 53237794) has the molecular formula C13H22N6O3 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide
PubChem CID53237794
Molecular FormulaC13H22N6O3
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide
SMILESCNCCCNC(=O)CN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H22N6O3/c1-14-5-4-6-15-9(20)7-19-8-16-11-10(19)12(21)18(3)13(22)17(11)2/h8,10-11,14H,4-7H2,1-3H3,(H,15,20)
InChIKeyYQFRKZHNNQUHFW-UHFFFAOYSA-N
XLogP-1.73
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide (CID 53237794) is 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide is CNCCCNC(=O)CN1C=NC2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide?
The InChIKey is YQFRKZHNNQUHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O3/c1-14-5-4-6-15-9(20)7-19-8-16-11-10(19)12(21)18(3)13(22)17(11)2/h8,10-11,14H,4-7H2,1-3H3,(H,15,20).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide?
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide has a molecular weight of 310.36 g/mol, XLogP of -1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[3-(methylamino)propyl]acetamide is sourced from PubChem (CID 53237794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).