8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione

C17H27N5O4 — CID 74442600

IUPAC8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)C(C)N1C(CN2CC(C)OC(C)C2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H27N5O4/c1-9-6-21(7-10(2)26-9)8-13-18-15-14(22(13)11(3)12(4)23)16(24)19-17(25)20(15)5/h9-11,14-15H,6-8H2,1-5H3,(H,19,24,25)
InChIKeyXAOJVACEKQEIFS-UHFFFAOYSA-N
MW365.43 g/mol
LogP-0.34
Rot. Bonds4

About 8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione

8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 74442600) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione
PubChem CID74442600
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)C(C)N1C(CN2CC(C)OC(C)C2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H27N5O4/c1-9-6-21(7-10(2)26-9)8-13-18-15-14(22(13)11(3)12(4)23)16(24)19-17(25)20(15)5/h9-11,14-15H,6-8H2,1-5H3,(H,19,24,25)
InChIKeyXAOJVACEKQEIFS-UHFFFAOYSA-N
XLogP-0.34
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936429
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936430
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936431
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 53237797
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697

Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione (CID 74442600) is 8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione is CC(=O)C(C)N1C(CN2CC(C)OC(C)C2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is XAOJVACEKQEIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-9-6-21(7-10(2)26-9)8-13-18-15-14(22(13)11(3)12(4)23)16(24)19-17(25)20(15)5/h9-11,14-15H,6-8H2,1-5H3,(H,19,24,25).
What are the key properties of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione?
8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 365.43 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74442600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).