(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

C18H27N5O2 — CID 137334835

IUPAC(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
SMILESCCc1cc(N2C[C@H]3CCCN3C(=O)[C@@H]2C)nc(N2CCOCC2)n1
InChIInChI=1S/C18H27N5O2/c1-3-14-11-16(20-18(19-14)21-7-9-25-10-8-21)23-12-15-5-4-6-22(15)17(24)13(23)2/h11,13,15H,3-10,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyUPOZVKYMPKQPTQ-DZGCQCFKSA-N
MW345.45 g/mol
LogP1.08
Rot. Bonds3

About (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

(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 (PubChem CID 137334835) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137334835
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name(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
SMILESCCc1cc(N2C[C@H]3CCCN3C(=O)[C@@H]2C)nc(N2CCOCC2)n1
InChIInChI=1S/C18H27N5O2/c1-3-14-11-16(20-18(19-14)21-7-9-25-10-8-21)23-12-15-5-4-6-22(15)17(24)13(23)2/h11,13,15H,3-10,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyUPOZVKYMPKQPTQ-DZGCQCFKSA-N
XLogP1.08
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-1H-pyridazin-6-one
CID 50962400
(2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid
CID 95200887
(2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-2-(2-methoxyethyl)morpholine
CID 95123943
4-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylmorpholine
CID 135116475
N-[(3R,4S)-4-cyclopropyl-1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 154897896
8-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 50970181
1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-N-(oxolan-3-ylmethyl)piperidin-4-amine
CID 72927726
(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
1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 72893953

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(N2C[C@H]3CCCN3C(=O)[C@@H]2C)nc(N2CCOCC2)n1.
What is the InChIKey of (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?
The InChIKey is UPOZVKYMPKQPTQ-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-3-14-11-16(20-18(19-14)21-7-9-25-10-8-21)23-12-15-5-4-6-22(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,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?
(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 has a molecular weight of 345.45 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137334835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).