4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine

C13H21N5O2S — CID 70740748

IUPAC4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine
SMILESCCN(C)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C13H21N5O2S/c1-3-17(2)13-15-5-4-12(16-13)18-7-6-14-10-8-21(19,20)9-11(10)18/h4-5,10-11,14H,3,6-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyMYCJWBGTZOZAMI-WDEREUQCSA-N
MW311.41 g/mol
LogP-0.49
Rot. Bonds3

About 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine

4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine (PubChem CID 70740748) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine
PubChem CID70740748
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine
SMILESCCN(C)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C13H21N5O2S/c1-3-17(2)13-15-5-4-12(16-13)18-7-6-14-10-8-21(19,20)9-11(10)18/h4-5,10-11,14H,3,6-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyMYCJWBGTZOZAMI-WDEREUQCSA-N
XLogP-0.49
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine (CID 70740748) is 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine is CCN(C)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1.
What is the InChIKey of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine?
The InChIKey is MYCJWBGTZOZAMI-WDEREUQCSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-3-17(2)13-15-5-4-12(16-13)18-7-6-14-10-8-21(19,20)9-11(10)18/h4-5,10-11,14H,3,6-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine?
4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine has a molecular weight of 311.41 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-ethyl-N-methylpyrimidin-2-amine is sourced from PubChem (CID 70740748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).