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

C16H27N5O2S — CID 70746615

IUPAC5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine
SMILESCCCN1CCN(Cc2cnc(NCC)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H27N5O2S/c1-3-5-20-6-7-21(15-12-24(22,23)11-14(15)20)10-13-8-18-16(17-4-2)19-9-13/h8-9,14-15H,3-7,10-12H2,1-2H3,(H,17,18,19)/t14-,15+/m1/s1
InChIKeyZSMNPLUDPJPAIJ-CABCVRRESA-N
MW353.49 g/mol
LogP0.60
Rot. Bonds6

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

5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine (PubChem CID 70746615) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine
PubChem CID70746615
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Name5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine
SMILESCCCN1CCN(Cc2cnc(NCC)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H27N5O2S/c1-3-5-20-6-7-21(15-12-24(22,23)11-14(15)20)10-13-8-18-16(17-4-2)19-9-13/h8-9,14-15H,3-7,10-12H2,1-2H3,(H,17,18,19)/t14-,15+/m1/s1
InChIKeyZSMNPLUDPJPAIJ-CABCVRRESA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-[[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]-N-ethylpyrimidin-2-amine
CID 133133878
(4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70728629
(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70744632
(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70770899
(4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70726125
(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70786079
1-[(4aS,7aR)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 70759837
(4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70750115
3-[(4aR,7aS)-4-[(5-ethyl-2-pyridinyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72907643
(4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70723526
2-[2-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]phenoxy]ethanol
CID 70776298
(4aR,7aS)-1-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70742901

Frequently Asked Questions

What is the IUPAC name of 5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine?
The IUPAC name of 5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine (CID 70746615) is 5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine?
The canonical SMILES for 5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine is CCCN1CCN(Cc2cnc(NCC)nc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine?
The InChIKey is ZSMNPLUDPJPAIJ-CABCVRRESA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-3-5-20-6-7-21(15-12-24(22,23)11-14(15)20)10-13-8-18-16(17-4-2)19-9-13/h8-9,14-15H,3-7,10-12H2,1-2H3,(H,17,18,19)/t14-,15+/m1/s1.
What are the key properties of 5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine?
5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine has a molecular weight of 353.49 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 70746615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).