2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C16H22N6O2S — CID 126933437

IUPAC2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1ncnc(N2CC3CN(S(=O)(=O)c4cnn(C)c4)CC3C2)c1C
InChIInChI=1S/C16H22N6O2S/c1-11-12(2)17-10-18-16(11)21-5-13-7-22(8-14(13)6-21)25(23,24)15-4-19-20(3)9-15/h4,9-10,13-14H,5-8H2,1-3H3
InChIKeyPPEKHRMJADPIHX-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.58
Rot. Bonds3

About 2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126933437) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126933437
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1ncnc(N2CC3CN(S(=O)(=O)c4cnn(C)c4)CC3C2)c1C
InChIInChI=1S/C16H22N6O2S/c1-11-12(2)17-10-18-16(11)21-5-13-7-22(8-14(13)6-21)25(23,24)15-4-19-20(3)9-15/h4,9-10,13-14H,5-8H2,1-3H3
InChIKeyPPEKHRMJADPIHX-UHFFFAOYSA-N
XLogP0.58
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933353
2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933358
5-(1-methylpyrazol-4-yl)sulfonyl-2-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932945
4-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrimidine
CID 95846072
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347
5-(5,6-dimethylpyrimidin-4-yl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933577
5-(5,6-dimethylpyrimidin-4-yl)-2-[6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933592
N-methyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 115300352
4-[[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzonitrile
CID 172893791
4-N-cyclopropyl-6-N,6-N-dimethyl-4-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-4,6-diamine
CID 126891509
4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole
CID 126933540
1-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-4-pyridin-2-ylpiperazine
CID 126893449

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126933437) is 2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1ncnc(N2CC3CN(S(=O)(=O)c4cnn(C)c4)CC3C2)c1C.
What is the InChIKey of 2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is PPEKHRMJADPIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-11-12(2)17-10-18-16(11)21-5-13-7-22(8-14(13)6-21)25(23,24)15-4-19-20(3)9-15/h4,9-10,13-14H,5-8H2,1-3H3.
What are the key properties of 2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 362.46 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126933437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).