(3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C18H27N5O — CID 137337908

IUPAC(3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCCc1cc(N2C[C@@H]3CCCN3C(=O)[C@@H]2C)nc(N2CCCC2)n1
InChIInChI=1S/C18H27N5O/c1-3-14-11-16(20-18(19-14)21-8-4-5-9-21)23-12-15-7-6-10-22(15)17(24)13(23)2/h11,13,15H,3-10,12H2,1-2H3/t13-,15-/m0/s1
InChIKeyQLFNOHMMAXPXBQ-ZFWWWQNUSA-N
MW329.45 g/mol
LogP1.84
Rot. Bonds3

About (3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137337908) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137337908
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCCc1cc(N2C[C@@H]3CCCN3C(=O)[C@@H]2C)nc(N2CCCC2)n1
InChIInChI=1S/C18H27N5O/c1-3-14-11-16(20-18(19-14)21-8-4-5-9-21)23-12-15-7-6-10-22(15)17(24)13(23)2/h11,13,15H,3-10,12H2,1-2H3/t13-,15-/m0/s1
InChIKeyQLFNOHMMAXPXBQ-ZFWWWQNUSA-N
XLogP1.84
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one with MolForge

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Related Compounds

(3S,8aR)-2-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137334835
(2S,4R)-1-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 122565251
4-[4-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-1H-pyridazin-6-one
CID 50970168
(3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137334336
1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 70762536
1-[(6R)-4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97141817
(3S,8aS)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137344177
4-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylmorpholine
CID 135116475
1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95210088
(5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97148136
(4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 163306327
4-[4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-1H-pyridazin-6-one
CID 50962400

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137337908) is (3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is CCc1cc(N2C[C@@H]3CCCN3C(=O)[C@@H]2C)nc(N2CCCC2)n1.
What is the InChIKey of (3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is QLFNOHMMAXPXBQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H27N5O/c1-3-14-11-16(20-18(19-14)21-8-4-5-9-21)23-12-15-7-6-10-22(15)17(24)13(23)2/h11,13,15H,3-10,12H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 329.45 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137337908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).