(4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C13H15F3N4O2 — CID 125251951

IUPAC(4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCN1C(=O)CO[C@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]21
InChIInChI=1S/C13H15F3N4O2/c1-2-20-8-4-19(5-9(8)22-6-12(20)21)11-3-10(13(14,15)16)17-7-18-11/h3,7-9H,2,4-6H2,1H3/t8-,9-/m0/s1
InChIKeyPFYRXOJTZILJEV-IUCAKERBSA-N
MW316.28 g/mol
LogP0.93
Rot. Bonds2

About (4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 125251951) has the molecular formula C13H15F3N4O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is (4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID125251951
Molecular FormulaC13H15F3N4O2
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC Name(4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCN1C(=O)CO[C@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]21
InChIInChI=1S/C13H15F3N4O2/c1-2-20-8-4-19(5-9(8)22-6-12(20)21)11-3-10(13(14,15)16)17-7-18-11/h3,7-9H,2,4-6H2,1H3/t8-,9-/m0/s1
InChIKeyPFYRXOJTZILJEV-IUCAKERBSA-N
XLogP0.93
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 125251951) is (4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CCN1C(=O)CO[C@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is PFYRXOJTZILJEV-IUCAKERBSA-N. The full InChI is InChI=1S/C13H15F3N4O2/c1-2-20-8-4-19(5-9(8)22-6-12(20)21)11-3-10(13(14,15)16)17-7-18-11/h3,7-9H,2,4-6H2,1H3/t8-,9-/m0/s1.
What are the key properties of (4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 316.28 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 125251951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).