methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate

C22H37N3O3 — CID 130208808

IUPACmethyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate
SMILESCOC(=O)CN1CC2=C(C(C)(C)C)C(C(C)(C)C)N=C(C(C)(C)C)N2CC1=O
InChIInChI=1S/C22H37N3O3/c1-20(2,3)17-14-11-24(13-16(27)28-10)15(26)12-25(14)19(22(7,8)9)23-18(17)21(4,5)6/h18H,11-13H2,1-10H3
InChIKeyPUFHQXMHGNQXLU-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.48
Rot. Bonds2

About methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate

methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate (PubChem CID 130208808) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate
PubChem CID130208808
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Namemethyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate
SMILESCOC(=O)CN1CC2=C(C(C)(C)C)C(C(C)(C)C)N=C(C(C)(C)C)N2CC1=O
InChIInChI=1S/C22H37N3O3/c1-20(2,3)17-14-11-24(13-16(27)28-10)15(26)12-25(14)19(22(7,8)9)23-18(17)21(4,5)6/h18H,11-13H2,1-10H3
InChIKeyPUFHQXMHGNQXLU-UHFFFAOYSA-N
XLogP3.48
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate with MolForge

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Related Compounds

methyl 2-(8,9-ditert-butyl-6-ethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)acetate
CID 130218563
3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid
CID 130208797
1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone
CID 130208805
(3-methyloxetan-3-yl)-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)methanone
CID 130208785
methyl 2-(2,5-dioxo-4-propylpiperazin-1-yl)acetate
CID 79936130
1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)azetidine-3-carboxylic acid
CID 130208661
3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide
CID 130208736
methyl 2-(4-tert-butyl-3-methyl-2-oxoimidazolidin-1-yl)acetate
CID 116982564
4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid
CID 130208670
methyl 2-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]acetate
CID 86316250
methyl 2-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]acetate
CID 170372389
methyl 2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-oxopyrrolidin-1-yl]acetate
CID 23252616

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate?
The IUPAC name of methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate (CID 130208808) is methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate.
What is the SMILES notation for methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate?
The canonical SMILES for methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate is COC(=O)CN1CC2=C(C(C)(C)C)C(C(C)(C)C)N=C(C(C)(C)C)N2CC1=O.
What is the InChIKey of methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate?
The InChIKey is PUFHQXMHGNQXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-20(2,3)17-14-11-24(13-16(27)28-10)15(26)12-25(14)19(22(7,8)9)23-18(17)21(4,5)6/h18H,11-13H2,1-10H3.
What are the key properties of methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate?
methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate has a molecular weight of 391.56 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate is sourced from PubChem (CID 130208808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).