3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one

C16H24N6O4S — CID 133115313

IUPAC3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one
SMILESO=C1OCCCN1CCNc1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1
InChIInChI=1S/C16H24N6O4S/c23-16-21(6-1-9-26-16)7-4-19-15-18-3-2-14(20-15)22-8-5-17-12-10-27(24,25)11-13(12)22/h2-3,12-13,17H,1,4-11H2,(H,18,19,20)/t12-,13+/m1/s1
InChIKeyYARLBYPTBGEWHW-OLZOCXBDSA-N
MW396.47 g/mol
LogP-0.69
Rot. Bonds5

About 3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one

3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one (PubChem CID 133115313) has the molecular formula C16H24N6O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one
PubChem CID133115313
Molecular FormulaC16H24N6O4S
Molecular Weight396.47 g/mol
Exact Mass396.16
IUPAC Name3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one
SMILESO=C1OCCCN1CCNc1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1
InChIInChI=1S/C16H24N6O4S/c23-16-21(6-1-9-26-16)7-4-19-15-18-3-2-14(20-15)22-8-5-17-12-10-27(24,25)11-13(12)22/h2-3,12-13,17H,1,4-11H2,(H,18,19,20)/t12-,13+/m1/s1
InChIKeyYARLBYPTBGEWHW-OLZOCXBDSA-N
XLogP-0.69
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one (CID 133115313) is 3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one is O=C1OCCCN1CCNc1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1.
What is the InChIKey of 3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one?
The InChIKey is YARLBYPTBGEWHW-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24N6O4S/c23-16-21(6-1-9-26-16)7-4-19-15-18-3-2-14(20-15)22-8-5-17-12-10-27(24,25)11-13(12)22/h2-3,12-13,17H,1,4-11H2,(H,18,19,20)/t12-,13+/m1/s1.
What are the key properties of 3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one?
3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one has a molecular weight of 396.47 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]amino]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 133115313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).