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

C17H27N5S — CID 95792131

IUPAC4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine
SMILESC[C@H]1CN2CCC[C@@H]2CN1Cc1ccnc(N2CCSCC2)n1
InChIInChI=1S/C17H27N5S/c1-14-11-21-6-2-3-16(21)13-22(14)12-15-4-5-18-17(19-15)20-7-9-23-10-8-20/h4-5,14,16H,2-3,6-13H2,1H3/t14-,16+/m0/s1
InChIKeyYLYPAVACJISXTG-GOEBONIOSA-N
MW333.51 g/mol
LogP1.70
Rot. Bonds3

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

4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine (PubChem CID 95792131) has the molecular formula C17H27N5S and a molecular weight of 333.51 g/mol. Its IUPAC name is 4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine.

Molecular Properties

Compound Name4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine
PubChem CID95792131
Molecular FormulaC17H27N5S
Molecular Weight333.51 g/mol
Exact Mass333.20
IUPAC Name4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine
SMILESC[C@H]1CN2CCC[C@@H]2CN1Cc1ccnc(N2CCSCC2)n1
InChIInChI=1S/C17H27N5S/c1-14-11-21-6-2-3-16(21)13-22(14)12-15-4-5-18-17(19-15)20-7-9-23-10-8-20/h4-5,14,16H,2-3,6-13H2,1H3/t14-,16+/m0/s1
InChIKeyYLYPAVACJISXTG-GOEBONIOSA-N
XLogP1.70
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.51
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine?
The IUPAC name of 4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine (CID 95792131) is 4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine.
What is the SMILES notation for 4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine?
The canonical SMILES for 4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine is C[C@H]1CN2CCC[C@@H]2CN1Cc1ccnc(N2CCSCC2)n1.
What is the InChIKey of 4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine?
The InChIKey is YLYPAVACJISXTG-GOEBONIOSA-N. The full InChI is InChI=1S/C17H27N5S/c1-14-11-21-6-2-3-16(21)13-22(14)12-15-4-5-18-17(19-15)20-7-9-23-10-8-20/h4-5,14,16H,2-3,6-13H2,1H3/t14-,16+/m0/s1.
What are the key properties of 4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine?
4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine has a molecular weight of 333.51 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]pyrimidin-2-yl]thiomorpholine is sourced from PubChem (CID 95792131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).