2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

C18H29N5OS — CID 92577859

IUPAC2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESOCC[C@H]1CN2CCC[C@@H]2CN1Cc1ccnc(N2CCSCC2)n1
InChIInChI=1S/C18H29N5OS/c24-9-4-17-13-22-6-1-2-16(22)14-23(17)12-15-3-5-19-18(20-15)21-7-10-25-11-8-21/h3,5,16-17,24H,1-2,4,6-14H2/t16-,17+/m1/s1
InChIKeyVIMOBRZNRROVRU-SJORKVTESA-N
MW363.53 g/mol
LogP1.06
Rot. Bonds5

About 2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (PubChem CID 92577859) has the molecular formula C18H29N5OS and a molecular weight of 363.53 g/mol. Its IUPAC name is 2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
PubChem CID92577859
Molecular FormulaC18H29N5OS
Molecular Weight363.53 g/mol
Exact Mass363.21
IUPAC Name2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESOCC[C@H]1CN2CCC[C@@H]2CN1Cc1ccnc(N2CCSCC2)n1
InChIInChI=1S/C18H29N5OS/c24-9-4-17-13-22-6-1-2-16(22)14-23(17)12-15-3-5-19-18(20-15)21-7-10-25-11-8-21/h3,5,16-17,24H,1-2,4,6-14H2/t16-,17+/m1/s1
InChIKeyVIMOBRZNRROVRU-SJORKVTESA-N
XLogP1.06
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The IUPAC name of 2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (CID 92577859) is 2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol.
What is the SMILES notation for 2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The canonical SMILES for 2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is OCC[C@H]1CN2CCC[C@@H]2CN1Cc1ccnc(N2CCSCC2)n1.
What is the InChIKey of 2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The InChIKey is VIMOBRZNRROVRU-SJORKVTESA-N. The full InChI is InChI=1S/C18H29N5OS/c24-9-4-17-13-22-6-1-2-16(22)14-23(17)12-15-3-5-19-18(20-15)21-7-10-25-11-8-21/h3,5,16-17,24H,1-2,4,6-14H2/t16-,17+/m1/s1.
What are the key properties of 2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol has a molecular weight of 363.53 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is sourced from PubChem (CID 92577859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).