methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

C15H22N4O2 — CID 46990246

IUPACmethyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
SMILESCCc1cnc(C)nc1N1C[C@@H]2CNC[C@]2(C(=O)OC)C1
InChIInChI=1S/C15H22N4O2/c1-4-11-5-17-10(2)18-13(11)19-7-12-6-16-8-15(12,9-19)14(20)21-3/h5,12,16H,4,6-9H2,1-3H3/t12-,15-/m0/s1
InChIKeyOXAIAZCYSLKUKI-WFASDCNBSA-N
MW290.37 g/mol
LogP0.55
Rot. Bonds3

About methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 46990246) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
PubChem CID46990246
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Namemethyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
SMILESCCc1cnc(C)nc1N1C[C@@H]2CNC[C@]2(C(=O)OC)C1
InChIInChI=1S/C15H22N4O2/c1-4-11-5-17-10(2)18-13(11)19-7-12-6-16-8-15(12,9-19)14(20)21-3/h5,12,16H,4,6-9H2,1-3H3/t12-,15-/m0/s1
InChIKeyOXAIAZCYSLKUKI-WFASDCNBSA-N
XLogP0.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate with MolForge

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Related Compounds

(3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 164640880
1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide
CID 50979976
methyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 46991979
5-ethyl-2-methyl-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]pyrimidine
CID 50972909
methyl (1R)-3-azabicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 140675446
4-(5-ethyl-2-methylpyrimidin-4-yl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70716153
(3,4-dimethoxyphenyl)-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]methanone
CID 56861214
N-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methanesulfonamide
CID 50972218
[(3R,4R)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70779426
1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
CID 50977781
methyl 2-[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 137257748
(3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
CID 95524879

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate (CID 46990246) is methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate is CCc1cnc(C)nc1N1C[C@@H]2CNC[C@]2(C(=O)OC)C1.
What is the InChIKey of methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is OXAIAZCYSLKUKI-WFASDCNBSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-4-11-5-17-10(2)18-13(11)19-7-12-6-16-8-15(12,9-19)14(20)21-3/h5,12,16H,4,6-9H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 290.37 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-(5-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 46990246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).