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

C13H21N5O4 — CID 53237795

IUPAC2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H21N5O4/c1-16-11-10(12(20)17(2)13(16)21)18(8-15-11)7-9(19)14-5-4-6-22-3/h8,10-11H,4-7H2,1-3H3,(H,14,19)
InChIKeyUHPBXBSATOSBBJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP-1.30
Rot. Bonds6

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

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-methoxypropyl)acetamide (PubChem CID 53237795) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-methoxypropyl)acetamide
PubChem CID53237795
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H21N5O4/c1-16-11-10(12(20)17(2)13(16)21)18(8-15-11)7-9(19)14-5-4-6-22-3/h8,10-11H,4-7H2,1-3H3,(H,14,19)
InChIKeyUHPBXBSATOSBBJ-UHFFFAOYSA-N
XLogP-1.30
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
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-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
7-(3-Hydroxypropyl)-1,3-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 5028327
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
1H-Purine-2,6-dione, 3,4,5,9-tetrahydro-1,3-dimethyl-
CID 3052767
3-ethyl-5,7-dihydro-4H-purine-2,6-dione
CID 15346966
3-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 15765823
1-Methyl-3,4,5,7-tetrahydropurine-2,6-dione
CID 23558449
1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione
CID 45051985
3,9-Dimethyl-4,5-dihydropurine-2,6-dione
CID 45051986
9-methyl-4,5-dihydro-3H-purine-2,6-dione
CID 45052249

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-methoxypropyl)acetamide (CID 53237795) is 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-methoxypropyl)acetamide is COCCCNC(=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-methoxypropyl)acetamide?
The InChIKey is UHPBXBSATOSBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-16-11-10(12(20)17(2)13(16)21)18(8-15-11)7-9(19)14-5-4-6-22-3/h8,10-11H,4-7H2,1-3H3,(H,14,19).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-methoxypropyl)acetamide?
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-methoxypropyl)acetamide has a molecular weight of 311.34 g/mol, XLogP of -1.30, 6 rotatable bonds, 1 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-methoxypropyl)acetamide is sourced from PubChem (CID 53237795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).