1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone

C22H39N3O2 — CID 130208805

IUPAC1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone
SMILESCC(=O)N1CC2=C(C(C)(C)C)C(C(C)(C)C)N=C(C(C)(C)C)N2CC1CO
InChIInChI=1S/C22H39N3O2/c1-14(27)24-12-16-17(20(2,3)4)18(21(5,6)7)23-19(22(8,9)10)25(16)11-15(24)13-26/h15,18,26H,11-13H2,1-10H3
InChIKeyPNHJOSUEIHSTCS-UHFFFAOYSA-N
MW377.57 g/mol
LogP3.68
Rot. Bonds1

About 1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone

1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone (PubChem CID 130208805) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone
PubChem CID130208805
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone
SMILESCC(=O)N1CC2=C(C(C)(C)C)C(C(C)(C)C)N=C(C(C)(C)C)N2CC1CO
InChIInChI=1S/C22H39N3O2/c1-14(27)24-12-16-17(20(2,3)4)18(21(5,6)7)23-19(22(8,9)10)25(16)11-15(24)13-26/h15,18,26H,11-13H2,1-10H3
InChIKeyPNHJOSUEIHSTCS-UHFFFAOYSA-N
XLogP3.68
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid
CID 130208797
6,8,9-tritert-butyl-N-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-sulfonamide
CID 130208780
3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide
CID 130208736
N-methyl-N-[(3S)-1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclopropanesulfonamide
CID 130219348
[(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol
CID 130209000
1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)azetidine-3-carboxylic acid
CID 130208661
N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide
CID 130219019
methyl 2-(8,9-ditert-butyl-6-ethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)acetate
CID 130218563
1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide
CID 130208932
1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide
CID 130218625
1-[2-(hydroxymethyl)-4-sulfanylpyrrolidin-1-yl]ethanone
CID 90717040
(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 130208868

Frequently Asked Questions

What is the IUPAC name of 1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone?
The IUPAC name of 1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone (CID 130208805) is 1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone.
What is the SMILES notation for 1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone?
The canonical SMILES for 1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone is CC(=O)N1CC2=C(C(C)(C)C)C(C(C)(C)C)N=C(C(C)(C)C)N2CC1CO.
What is the InChIKey of 1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone?
The InChIKey is PNHJOSUEIHSTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-14(27)24-12-16-17(20(2,3)4)18(21(5,6)7)23-19(22(8,9)10)25(16)11-15(24)13-26/h15,18,26H,11-13H2,1-10H3.
What are the key properties of 1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone?
1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone has a molecular weight of 377.57 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone is sourced from PubChem (CID 130208805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).