[2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C23H28N6O2 — CID 138613002

IUPAC[2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1nc(N2CC3CN(C(=O)c4ccccc4C4=NC(C)NO4)CC3C2)nc(C)c1C
InChIInChI=1S/C23H28N6O2/c1-13-14(2)24-23(25-15(13)3)29-11-17-9-28(10-18(17)12-29)22(30)20-8-6-5-7-19(20)21-26-16(4)27-31-21/h5-8,16-18,27H,9-12H2,1-4H3
InChIKeyKMHHAFMGYVTQPS-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.24
Rot. Bonds3

About [2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

[2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 138613002) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is [2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID138613002
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name[2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1nc(N2CC3CN(C(=O)c4ccccc4C4=NC(C)NO4)CC3C2)nc(C)c1C
InChIInChI=1S/C23H28N6O2/c1-13-14(2)24-23(25-15(13)3)29-11-17-9-28(10-18(17)12-29)22(30)20-8-6-5-7-19(20)21-26-16(4)27-31-21/h5-8,16-18,27H,9-12H2,1-4H3
InChIKeyKMHHAFMGYVTQPS-UHFFFAOYSA-N
XLogP2.24
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 138613002) is [2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1nc(N2CC3CN(C(=O)c4ccccc4C4=NC(C)NO4)CC3C2)nc(C)c1C.
What is the InChIKey of [2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is KMHHAFMGYVTQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-13-14(2)24-23(25-15(13)3)29-11-17-9-28(10-18(17)12-29)22(30)20-8-6-5-7-19(20)21-26-16(4)27-31-21/h5-8,16-18,27H,9-12H2,1-4H3.
What are the key properties of [2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 420.52 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 138613002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).