2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine

C18H22F3N5O4 — CID 171558453

IUPAC2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCOC(COc3cnccn3)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C13H18N2O4.C5H4F3N3/c1-13(2)18-9-3-6-16-10(12(9)19-13)8-17-11-7-14-4-5-15-11;6-5(7,8)3-1-10-2-4(9)11-3/h4-5,7,9-10,12H,3,6,8H2,1-2H3;1-2H,(H2,9,11)
InChIKeyZCDXVQJIYOOZEA-UHFFFAOYSA-N
MW429.40 g/mol
LogP2.24
Rot. Bonds3

About 2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine

2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558453) has the molecular formula C18H22F3N5O4 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171558453
Molecular FormulaC18H22F3N5O4
Molecular Weight429.40 g/mol
Exact Mass429.16
IUPAC Name2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCOC(COc3cnccn3)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C13H18N2O4.C5H4F3N3/c1-13(2)18-9-3-6-16-10(12(9)19-13)8-17-11-7-14-4-5-15-11;6-5(7,8)3-1-10-2-4(9)11-3/h4-5,7,9-10,12H,3,6,8H2,1-2H3;1-2H,(H2,9,11)
InChIKeyZCDXVQJIYOOZEA-UHFFFAOYSA-N
XLogP2.24
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine with MolForge

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Related Compounds

N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrazin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 170982689
N-[(3aS,4R,7S,7aS)-2,2-dimethyl-4-[(pyrazin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171399999
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556835
N-[(3aR,4R,7S,7aR)-4-[(5-chloropyrazin-2-yl)oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556846
1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine
CID 171556850
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557217
(3aS,4R,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-imine
CID 171558208
2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
CID 171558471
2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
CID 171558620
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 177015507

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine (CID 171558453) is 2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine is CC1(C)OC2CCOC(COc3cnccn3)C2O1.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of 2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is ZCDXVQJIYOOZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.C5H4F3N3/c1-13(2)18-9-3-6-16-10(12(9)19-13)8-17-11-7-14-4-5-15-11;6-5(7,8)3-1-10-2-4(9)11-3/h4-5,7,9-10,12H,3,6,8H2,1-2H3;1-2H,(H2,9,11).
What are the key properties of 2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine?
2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 429.40 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]pyrazine;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171558453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).