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

C16H26N6O4 — CID 53237797

IUPAC2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCN1C(=O)C2C(N=CN2CC(=O)NCCCN2CCOCC2)N(C)C1=O
InChIInChI=1S/C16H26N6O4/c1-19-14-13(15(24)20(2)16(19)25)22(11-18-14)10-12(23)17-4-3-5-21-6-8-26-9-7-21/h11,13-14H,3-10H2,1-2H3,(H,17,23)
InChIKeyDQUXJKKFXDVAOE-UHFFFAOYSA-N
MW366.42 g/mol
LogP-1.61
Rot. Bonds6

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

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 53237797) has the molecular formula C16H26N6O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID53237797
Molecular FormulaC16H26N6O4
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCN1C(=O)C2C(N=CN2CC(=O)NCCCN2CCOCC2)N(C)C1=O
InChIInChI=1S/C16H26N6O4/c1-19-14-13(15(24)20(2)16(19)25)22(11-18-14)10-12(23)17-4-3-5-21-6-8-26-9-7-21/h11,13-14H,3-10H2,1-2H3,(H,17,23)
InChIKeyDQUXJKKFXDVAOE-UHFFFAOYSA-N
XLogP-1.61
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-Trimethyl-8-[(2-morpholinoethyl)amino]-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 135490196
1,3-Dimethyl-7-[3-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-2-oxopropyl]-4,5-dihydropurine-2,6-dione
CID 68047887
methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
N,N-diethyl-5-methoxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690130
1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936426
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936427
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936428

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide (CID 53237797) is 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide is CN1C(=O)C2C(N=CN2CC(=O)NCCCN2CCOCC2)N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is DQUXJKKFXDVAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O4/c1-19-14-13(15(24)20(2)16(19)25)22(11-18-14)10-12(23)17-4-3-5-21-6-8-26-9-7-21/h11,13-14H,3-10H2,1-2H3,(H,17,23).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 366.42 g/mol, XLogP of -1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 53237797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).