(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C13H15N5OS — CID 97413254

IUPAC(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3CN(c4nccs4)C[C@H]32)nc1
InChIInChI=1S/C13H15N5OS/c1-2-14-12(15-3-1)18-5-6-19-11-9-17(8-10(11)18)13-16-4-7-20-13/h1-4,7,10-11H,5-6,8-9H2/t10-,11+/m1/s1
InChIKeyIEDKKVAOLZPTFA-MNOVXSKESA-N
MW289.36 g/mol
LogP1.03
Rot. Bonds2

About (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97413254) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97413254
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3CN(c4nccs4)C[C@H]32)nc1
InChIInChI=1S/C13H15N5OS/c1-2-14-12(15-3-1)18-5-6-19-11-9-17(8-10(11)18)13-16-4-7-20-13/h1-4,7,10-11H,5-6,8-9H2/t10-,11+/m1/s1
InChIKeyIEDKKVAOLZPTFA-MNOVXSKESA-N
XLogP1.03
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97413254) is (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is c1cnc(N2CCO[C@H]3CN(c4nccs4)C[C@H]32)nc1.
What is the InChIKey of (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is IEDKKVAOLZPTFA-MNOVXSKESA-N. The full InChI is InChI=1S/C13H15N5OS/c1-2-14-12(15-3-1)18-5-6-19-11-9-17(8-10(11)18)13-16-4-7-20-13/h1-4,7,10-11H,5-6,8-9H2/t10-,11+/m1/s1.
What are the key properties of (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 289.36 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97413254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).