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

C22H39N3O2 — CID 130208797

IUPAC3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid
SMILESCC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CN(CCC(=O)O)CCN12
InChIInChI=1S/C22H39N3O2/c1-20(2,3)17-15-14-24(11-10-16(26)27)12-13-25(15)19(22(7,8)9)23-18(17)21(4,5)6/h18H,10-14H2,1-9H3,(H,26,27)
InChIKeyNNBMPZCVQJJSKW-UHFFFAOYSA-N
MW377.57 g/mol
LogP4.25
Rot. Bonds3

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

3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid (PubChem CID 130208797) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid
PubChem CID130208797
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid
SMILESCC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CN(CCC(=O)O)CCN12
InChIInChI=1S/C22H39N3O2/c1-20(2,3)17-15-14-24(11-10-16(26)27)12-13-25(15)19(22(7,8)9)23-18(17)21(4,5)6/h18H,10-14H2,1-9H3,(H,26,27)
InChIKeyNNBMPZCVQJJSKW-UHFFFAOYSA-N
XLogP4.25
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate
CID 130208808
1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)azetidine-3-carboxylic acid
CID 130208661
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
3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid
CID 106727406
tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol
CID 22071895
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
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
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503
3-[4-(cyclopropylmethyl)piperazin-1-yl]propanoic acid
CID 43560613
3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)propanoic acid
CID 82096765

Frequently Asked Questions

What is the IUPAC name of 3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid?
The IUPAC name of 3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid (CID 130208797) is 3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid?
The canonical SMILES for 3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid is CC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CN(CCC(=O)O)CCN12.
What is the InChIKey of 3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid?
The InChIKey is NNBMPZCVQJJSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-20(2,3)17-15-14-24(11-10-16(26)27)12-13-25(15)19(22(7,8)9)23-18(17)21(4,5)6/h18H,10-14H2,1-9H3,(H,26,27).
What are the key properties of 3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid?
3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid has a molecular weight of 377.57 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 130208797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).