[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone

C21H26N4O2 — CID 67117218

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c1C
InChIInChI=1S/C21H26N4O2/c1-13-8-14(2)23-21(22-13)25-11-16-9-24(10-17(16)12-25)20(26)18-6-5-7-19(27-4)15(18)3/h5-8,16-17H,9-12H2,1-4H3
InChIKeyYLJWAAAZHFEDGV-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.62
Rot. Bonds3

About [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone (PubChem CID 67117218) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone
PubChem CID67117218
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c1C
InChIInChI=1S/C21H26N4O2/c1-13-8-14(2)23-21(22-13)25-11-16-9-24(10-17(16)12-25)20(26)18-6-5-7-19(27-4)15(18)3/h5-8,16-17H,9-12H2,1-4H3
InChIKeyYLJWAAAZHFEDGV-UHFFFAOYSA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone?
The IUPAC name of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone (CID 67117218) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone.
What is the SMILES notation for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone?
The canonical SMILES for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone is COc1cccc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c1C.
What is the InChIKey of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone?
The InChIKey is YLJWAAAZHFEDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-13-8-14(2)23-21(22-13)25-11-16-9-24(10-17(16)12-25)20(26)18-6-5-7-19(27-4)15(18)3/h5-8,16-17H,9-12H2,1-4H3.
What are the key properties of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone?
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone has a molecular weight of 366.47 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxy-2-methylphenyl)methanone is sourced from PubChem (CID 67117218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).