(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione

C76H89F2N25O14 — CID 163833880

IUPAC(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione
SMILESCc1cc(C)nc(N2COC(=O)C2)n1.Cc1cc(C)nc(N2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CNC[C@H]3C2)n1.Cc1cc(C)nc(NCC(=O)O)n1.O=C(O)c1c(F)cccc1-n1nccn1.O=C1C=CC(=O)N1.OCOO
InChIInChI=1S/C21H22FN7O.C12H14N4O2.C12H18N4.C9H6FN3O2.C9H11N3O2.C8H11N3O2.C4H3NO2.CH4O3/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29;1-6-3-7(2)14-12(13-6)16-4-8-9(5-16)11(18)15-10(8)17;1-8-3-9(2)15-12(14-8)16-6-10-4-13-5-11(10)7-16;10-6-2-1-3-7(8(6)9(14)15)13-11-4-5-12-13;1-6-3-7(2)11-9(10-6)12-4-8(13)14-5-12;1-5-3-6(2)11-8(10-5)9-4-7(12)13;6-3-1-2-4(7)5-3;2-1-4-3/h3-8,15-16H,9-12H2,1-2H3;3,8-9H,4-5H2,1-2H3,(H,15,17,18);3,10-11,13H,4-7H2,1-2H3;1-5H,(H,14,15);3H,4-5H2,1-2H3;3H,4H2,1-2H3,(H,12,13)(H,9,10,11);1-2H,(H,5,6,7);2-3H,1H2/t15-,16+;8-,9+;10-,11+;;;;;
InChIKeyOGACDAKSXGUZOI-BGCVKDDCSA-N
MW1614.70 g/mol
LogP3.31
Rot. Bonds12

About (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione

(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione (PubChem CID 163833880) has the molecular formula C76H89F2N25O14 and a molecular weight of 1614.70 g/mol. Its IUPAC name is (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione
PubChem CID163833880
Molecular FormulaC76H89F2N25O14
Molecular Weight1614.70 g/mol
Exact Mass1613.70
IUPAC Name(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione
SMILESCc1cc(C)nc(N2COC(=O)C2)n1.Cc1cc(C)nc(N2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CNC[C@H]3C2)n1.Cc1cc(C)nc(NCC(=O)O)n1.O=C(O)c1c(F)cccc1-n1nccn1.O=C1C=CC(=O)N1.OCOO
InChIInChI=1S/C21H22FN7O.C12H14N4O2.C12H18N4.C9H6FN3O2.C9H11N3O2.C8H11N3O2.C4H3NO2.CH4O3/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29;1-6-3-7(2)14-12(13-6)16-4-8-9(5-16)11(18)15-10(8)17;1-8-3-9(2)15-12(14-8)16-6-10-4-13-5-11(10)7-16;10-6-2-1-3-7(8(6)9(14)15)13-11-4-5-12-13;1-6-3-7(2)11-9(10-6)12-4-8(13)14-5-12;1-5-3-6(2)11-8(10-5)9-4-7(12)13;6-3-1-2-4(7)5-3;2-1-4-3/h3-8,15-16H,9-12H2,1-2H3;3,8-9H,4-5H2,1-2H3,(H,15,17,18);3,10-11,13H,4-7H2,1-2H3;1-5H,(H,14,15);3H,4-5H2,1-2H3;3H,4H2,1-2H3,(H,12,13)(H,9,10,11);1-2H,(H,5,6,7);2-3H,1H2/t15-,16+;8-,9+;10-,11+;;;;;
InChIKeyOGACDAKSXGUZOI-BGCVKDDCSA-N
XLogP3.31
TPSA490.58 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds12
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.70
LogP ≤ 53.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione?
The IUPAC name of (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione (CID 163833880) is (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione.
What is the SMILES notation for (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione?
The canonical SMILES for (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione is Cc1cc(C)nc(N2COC(=O)C2)n1.Cc1cc(C)nc(N2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CNC[C@H]3C2)n1.Cc1cc(C)nc(NCC(=O)O)n1.O=C(O)c1c(F)cccc1-n1nccn1.O=C1C=CC(=O)N1.OCOO.
What is the InChIKey of (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione?
The InChIKey is OGACDAKSXGUZOI-BGCVKDDCSA-N. The full InChI is InChI=1S/C21H22FN7O.C12H14N4O2.C12H18N4.C9H6FN3O2.C9H11N3O2.C8H11N3O2.C4H3NO2.CH4O3/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29;1-6-3-7(2)14-12(13-6)16-4-8-9(5-16)11(18)15-10(8)17;1-8-3-9(2)15-12(14-8)16-6-10-4-13-5-11(10)7-16;10-6-2-1-3-7(8(6)9(14)15)13-11-4-5-12-13;1-6-3-7(2)11-9(10-6)12-4-8(13)14-5-12;1-5-3-6(2)11-8(10-5)9-4-7(12)13;6-3-1-2-4(7)5-3;2-1-4-3/h3-8,15-16H,9-12H2,1-2H3;3,8-9H,4-5H2,1-2H3,(H,15,17,18);3,10-11,13H,4-7H2,1-2H3;1-5H,(H,14,15);3H,4-5H2,1-2H3;3H,4H2,1-2H3,(H,12,13)(H,9,10,11);1-2H,(H,5,6,7);2-3H,1H2/t15-,16+;8-,9+;10-,11+;;;;;.
What are the key properties of (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione?
(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione has a molecular weight of 1614.70 g/mol, XLogP of 3.31, 12 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;3-(4,6-dimethylpyrimidin-2-yl)-1,3-oxazolidin-5-one;2-fluoro-6-(triazol-2-yl)benzoic acid;hydroperoxymethanol;pyrrole-2,5-dione is sourced from PubChem (CID 163833880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).