9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione

C13H17N5O3 — CID 126526159

IUPAC9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCCC1C(=O)NC(=O)N2CC(n3ccnc3C)NC(=O)C12
InChIInChI=1S/C13H17N5O3/c1-3-8-10-12(20)15-9(17-5-4-14-7(17)2)6-18(10)13(21)16-11(8)19/h4-5,8-10H,3,6H2,1-2H3,(H,15,20)(H,16,19,21)
InChIKeyXUPDYTXBFYFBPT-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.23
Rot. Bonds2

About 9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione

9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 126526159) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID126526159
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCCC1C(=O)NC(=O)N2CC(n3ccnc3C)NC(=O)C12
InChIInChI=1S/C13H17N5O3/c1-3-8-10-12(20)15-9(17-5-4-14-7(17)2)6-18(10)13(21)16-11(8)19/h4-5,8-10H,3,6H2,1-2H3,(H,15,20)(H,16,19,21)
InChIKeyXUPDYTXBFYFBPT-UHFFFAOYSA-N
XLogP-0.23
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methylimidazol-1-yl)piperidine;dihydrochloride
CID 131883405
1-cyclopropyl-3-(2-ethylpiperazin-1-yl)pyrazin-2-one
CID 63601294
1-(azetidin-3-yl)-2-methylimidazole;dihydrochloride
CID 91812177
(1S)-2-(2-methylimidazol-1-yl)cyclohexan-1-ol
CID 126846257
1-(dimethylamino)-3-(2-methylimidazol-1-yl)pyrrolidine-2,5-dione
CID 6611638
N-[[2-(2-methylimidazol-1-yl)cyclobutyl]methyl]ethanamine
CID 81004641
1-(ethylamino)-3-(2-methylimidazol-1-yl)cyclopentane-1-carboxylic acid
CID 79651601
3-(2-methylimidazol-1-yl)piperidine;dihydrochloride
CID 54592668
2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95350950
[2-(2-methylimidazol-1-yl)cyclopropyl]methanol
CID 130710634
6-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione
CID 64875294
[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-[(2R)-1-methylsulfonylpyrrolidin-2-yl]methanone
CID 95606419

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 126526159) is 9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione.
What is the SMILES notation for 9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione is CCC1C(=O)NC(=O)N2CC(n3ccnc3C)NC(=O)C12.
What is the InChIKey of 9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is XUPDYTXBFYFBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-3-8-10-12(20)15-9(17-5-4-14-7(17)2)6-18(10)13(21)16-11(8)19/h4-5,8-10H,3,6H2,1-2H3,(H,15,20)(H,16,19,21).
What are the key properties of 9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione?
9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 291.31 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-(2-methylimidazol-1-yl)-3,4,9,9a-tetrahydro-2H-pyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 126526159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).