4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole

C16H21N5O — CID 126933540

IUPAC4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole
SMILESCc1ncnc(N2CC3CN(Cc4cnoc4)CC3C2)c1C
InChIInChI=1S/C16H21N5O/c1-11-12(2)17-10-18-16(11)21-7-14-5-20(6-15(14)8-21)4-13-3-19-22-9-13/h3,9-10,14-15H,4-8H2,1-2H3
InChIKeyCDOVCGNVKGTSBS-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.65
Rot. Bonds3

About 4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole

4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole (PubChem CID 126933540) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole
PubChem CID126933540
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole
SMILESCc1ncnc(N2CC3CN(Cc4cnoc4)CC3C2)c1C
InChIInChI=1S/C16H21N5O/c1-11-12(2)17-10-18-16(11)21-7-14-5-20(6-15(14)8-21)4-13-3-19-22-9-13/h3,9-10,14-15H,4-8H2,1-2H3
InChIKeyCDOVCGNVKGTSBS-UHFFFAOYSA-N
XLogP1.65
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]oxazole
CID 126933521
3-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 126933453
5-(5-methylpyrimidin-4-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126934054
2-cyclopentyl-4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole
CID 126933445
5-(5,6-dimethylpyrimidin-4-yl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933577
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
4-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazole
CID 130627037
3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole
CID 126934065
2-methyl-4-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-oxazole
CID 126934088
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
7-[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidine
CID 126933616
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole?
The IUPAC name of 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) is 4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole?
The canonical SMILES for 4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole is Cc1ncnc(N2CC3CN(Cc4cnoc4)CC3C2)c1C.
What is the InChIKey of 4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole?
The InChIKey is CDOVCGNVKGTSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-11-12(2)17-10-18-16(11)21-7-14-5-20(6-15(14)8-21)4-13-3-19-22-9-13/h3,9-10,14-15H,4-8H2,1-2H3.
What are the key properties of 4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole?
4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole has a molecular weight of 299.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 126933540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).