2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole

C15H19N5OS — CID 124520148

IUPAC2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole
SMILESc1ncc(O[C@@H]2C[C@@H]3CN(Cc4nccs4)CCN3C2)cn1
InChIInChI=1S/C15H19N5OS/c1-4-22-15(18-1)10-19-2-3-20-9-13(5-12(20)8-19)21-14-6-16-11-17-7-14/h1,4,6-7,11-13H,2-3,5,8-10H2/t12-,13-/m1/s1
InChIKeyVUFOFFZRZXYDCE-CHWSQXEVSA-N
MW317.42 g/mol
LogP1.27
Rot. Bonds4

About 2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole

2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole (PubChem CID 124520148) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole
PubChem CID124520148
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole
SMILESc1ncc(O[C@@H]2C[C@@H]3CN(Cc4nccs4)CCN3C2)cn1
InChIInChI=1S/C15H19N5OS/c1-4-22-15(18-1)10-19-2-3-20-9-13(5-12(20)8-19)21-14-6-16-11-17-7-14/h1,4,6-7,11-13H,2-3,5,8-10H2/t12-,13-/m1/s1
InChIKeyVUFOFFZRZXYDCE-CHWSQXEVSA-N
XLogP1.27
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole (CID 124520148) is 2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole is c1ncc(O[C@@H]2C[C@@H]3CN(Cc4nccs4)CCN3C2)cn1.
What is the InChIKey of 2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole?
The InChIKey is VUFOFFZRZXYDCE-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-4-22-15(18-1)10-19-2-3-20-9-13(5-12(20)8-19)21-14-6-16-11-17-7-14/h1,4,6-7,11-13H,2-3,5,8-10H2/t12-,13-/m1/s1.
What are the key properties of 2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole?
2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole has a molecular weight of 317.42 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 124520148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).