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

C16H21N5OS — CID 97386255

IUPAC4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CN2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)cs1
InChIInChI=1S/C16H21N5OS/c1-12-19-13(10-23-12)7-20-2-3-21-9-15(4-14(21)8-20)22-16-5-17-11-18-6-16/h5-6,10-11,14-15H,2-4,7-9H2,1H3/t14-,15+/m0/s1
InChIKeyOJPFZQXLFZUZOX-LSDHHAIUSA-N
MW331.44 g/mol
LogP1.58
Rot. Bonds4

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

4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 97386255) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID97386255
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CN2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)cs1
InChIInChI=1S/C16H21N5OS/c1-12-19-13(10-23-12)7-20-2-3-21-9-15(4-14(21)8-20)22-16-5-17-11-18-6-16/h5-6,10-11,14-15H,2-4,7-9H2,1H3/t14-,15+/m0/s1
InChIKeyOJPFZQXLFZUZOX-LSDHHAIUSA-N
XLogP1.58
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole (CID 97386255) is 4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole is Cc1nc(CN2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)cs1.
What is the InChIKey of 4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is OJPFZQXLFZUZOX-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-12-19-13(10-23-12)7-20-2-3-21-9-15(4-14(21)8-20)22-16-5-17-11-18-6-16/h5-6,10-11,14-15H,2-4,7-9H2,1H3/t14-,15+/m0/s1.
What are the key properties of 4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole?
4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 331.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 97386255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).