(4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide

C16H25N5O3S — CID 133125113

IUPAC(4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC1(C)CN(c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)CCO1
InChIInChI=1S/C16H25N5O3S/c1-16(2)11-20(7-8-24-16)15-18-4-3-14(19-15)21-6-5-17-12-9-25(22,23)10-13(12)21/h3-4,12-13,17H,5-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyQWXAESSQDDSRHC-OLZOCXBDSA-N
MW367.48 g/mol
LogP-0.33
Rot. Bonds2

About (4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 133125113) has the molecular formula C16H25N5O3S and a molecular weight of 367.48 g/mol. Its IUPAC name is (4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID133125113
Molecular FormulaC16H25N5O3S
Molecular Weight367.48 g/mol
Exact Mass367.17
IUPAC Name(4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC1(C)CN(c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)CCO1
InChIInChI=1S/C16H25N5O3S/c1-16(2)11-20(7-8-24-16)15-18-4-3-14(19-15)21-6-5-17-12-9-25(22,23)10-13(12)21/h3-4,12-13,17H,5-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyQWXAESSQDDSRHC-OLZOCXBDSA-N
XLogP-0.33
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (CID 133125113) is (4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is CC1(C)CN(c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)CCO1.
What is the InChIKey of (4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is QWXAESSQDDSRHC-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H25N5O3S/c1-16(2)11-20(7-8-24-16)15-18-4-3-14(19-15)21-6-5-17-12-9-25(22,23)10-13(12)21/h3-4,12-13,17H,5-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 367.48 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 133125113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).