3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole

C16H21N5O3S — CID 126858185

IUPAC3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole
SMILESCc1cc(N2CC3CN(S(=O)(=O)c4c(C)noc4C)CC3C2)ncn1
InChIInChI=1S/C16H21N5O3S/c1-10-4-15(18-9-17-10)20-5-13-7-21(8-14(13)6-20)25(22,23)16-11(2)19-24-12(16)3/h4,9,13-14H,5-8H2,1-3H3
InChIKeyPTLZKFOLXFUHKS-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.15
Rot. Bonds3

About 3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole

3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole (PubChem CID 126858185) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole
PubChem CID126858185
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole
SMILESCc1cc(N2CC3CN(S(=O)(=O)c4c(C)noc4C)CC3C2)ncn1
InChIInChI=1S/C16H21N5O3S/c1-10-4-15(18-9-17-10)20-5-13-7-21(8-14(13)6-20)25(22,23)16-11(2)19-24-12(16)3/h4,9,13-14H,5-8H2,1-3H3
InChIKeyPTLZKFOLXFUHKS-UHFFFAOYSA-N
XLogP1.15
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole with MolForge

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Related Compounds

4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]morpholine
CID 126858195
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-amine
CID 65245066
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidine-3-carboxylic acid
CID 62707263
2-(6-methylpyrimidin-4-yl)-5-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126858194
(3aS,6aS)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146040551
3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole
CID 154581532
5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126931683
8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline
CID 126858187
8-methyl-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
CID 163929188
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 11926625
3,5-dimethyl-4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 133408070
4-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 126931871

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole (CID 126858185) is 3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole is Cc1cc(N2CC3CN(S(=O)(=O)c4c(C)noc4C)CC3C2)ncn1.
What is the InChIKey of 3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole?
The InChIKey is PTLZKFOLXFUHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-10-4-15(18-9-17-10)20-5-13-7-21(8-14(13)6-20)25(22,23)16-11(2)19-24-12(16)3/h4,9,13-14H,5-8H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole?
3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole has a molecular weight of 363.44 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole is sourced from PubChem (CID 126858185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).