5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine

C16H27N5O3S — CID 70769989

IUPAC5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine
SMILESCOCCN1CCN(Cc2cnc(N(C)C)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H27N5O3S/c1-19(2)16-17-8-13(9-18-16)10-21-5-4-20(6-7-24-3)14-11-25(22,23)12-15(14)21/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyDYKLMSSTDWBWIT-CABCVRRESA-N
MW369.49 g/mol
LogP-0.53
Rot. Bonds6

About 5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine

5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 70769989) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine
PubChem CID70769989
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine
SMILESCOCCN1CCN(Cc2cnc(N(C)C)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H27N5O3S/c1-19(2)16-17-8-13(9-18-16)10-21-5-4-20(6-7-24-3)14-11-25(22,23)12-15(14)21/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyDYKLMSSTDWBWIT-CABCVRRESA-N
XLogP-0.53
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine (CID 70769989) is 5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine is COCCN1CCN(Cc2cnc(N(C)C)nc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is DYKLMSSTDWBWIT-CABCVRRESA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-19(2)16-17-8-13(9-18-16)10-21-5-4-20(6-7-24-3)14-11-25(22,23)12-15(14)21/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of 5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine?
5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 369.49 g/mol, XLogP of -0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 70769989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).