(4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C12H14N4OS — CID 122568150

IUPAC(4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESc1nc(N2C[C@@H]3NCCO[C@H]3C2)c2sccc2n1
InChIInChI=1S/C12H14N4OS/c1-4-18-11-8(1)14-7-15-12(11)16-5-9-10(6-16)17-3-2-13-9/h1,4,7,9-10,13H,2-3,5-6H2/t9-,10-/m0/s1
InChIKeyDYKHZZOXSLRDJT-UWVGGRQHSA-N
MW262.34 g/mol
LogP0.87
Rot. Bonds1

About (4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

(4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 122568150) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is (4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID122568150
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name(4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESc1nc(N2C[C@@H]3NCCO[C@H]3C2)c2sccc2n1
InChIInChI=1S/C12H14N4OS/c1-4-18-11-8(1)14-7-15-12(11)16-5-9-10(6-16)17-3-2-13-9/h1,4,7,9-10,13H,2-3,5-6H2/t9-,10-/m0/s1
InChIKeyDYKHZZOXSLRDJT-UWVGGRQHSA-N
XLogP0.87
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 122568150) is (4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is c1nc(N2C[C@@H]3NCCO[C@H]3C2)c2sccc2n1.
What is the InChIKey of (4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is DYKHZZOXSLRDJT-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-4-18-11-8(1)14-7-15-12(11)16-5-9-10(6-16)17-3-2-13-9/h1,4,7,9-10,13H,2-3,5-6H2/t9-,10-/m0/s1.
What are the key properties of (4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 262.34 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-thieno[3,2-d]pyrimidin-4-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 122568150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).