1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one

C14H17F3N4O3S — CID 70707150

IUPAC1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H17F3N4O3S/c15-14(16,17)3-2-12(22)20-6-7-21(13-18-4-1-5-19-13)11-9-25(23,24)8-10(11)20/h1,4-5,10-11H,2-3,6-9H2/t10-,11+/m0/s1
InChIKeyAXKNBGIDRVGKOY-WDEREUQCSA-N
MW378.38 g/mol
LogP0.63
Rot. Bonds3

About 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one

1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 70707150) has the molecular formula C14H17F3N4O3S and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one
PubChem CID70707150
Molecular FormulaC14H17F3N4O3S
Molecular Weight378.38 g/mol
Exact Mass378.10
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H17F3N4O3S/c15-14(16,17)3-2-12(22)20-6-7-21(13-18-4-1-5-19-13)11-9-25(23,24)8-10(11)20/h1,4-5,10-11H,2-3,6-9H2/t10-,11+/m0/s1
InChIKeyAXKNBGIDRVGKOY-WDEREUQCSA-N
XLogP0.63
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one (CID 70707150) is 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is AXKNBGIDRVGKOY-WDEREUQCSA-N. The full InChI is InChI=1S/C14H17F3N4O3S/c15-14(16,17)3-2-12(22)20-6-7-21(13-18-4-1-5-19-13)11-9-25(23,24)8-10(11)20/h1,4-5,10-11H,2-3,6-9H2/t10-,11+/m0/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one?
1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 378.38 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 70707150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).