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

C13H16N6S — CID 126934167

IUPAC2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole
SMILESCc1cncnc1N1CC2CN(c3nncs3)CC2C1
InChIInChI=1S/C13H16N6S/c1-9-2-14-7-15-12(9)18-3-10-5-19(6-11(10)4-18)13-17-16-8-20-13/h2,7-8,10-11H,3-6H2,1H3
InChIKeyPDAFHGNSTQNHNX-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.21
Rot. Bonds2

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

2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole (PubChem CID 126934167) has the molecular formula C13H16N6S and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole
PubChem CID126934167
Molecular FormulaC13H16N6S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole
SMILESCc1cncnc1N1CC2CN(c3nncs3)CC2C1
InChIInChI=1S/C13H16N6S/c1-9-2-14-7-15-12(9)18-3-10-5-19(6-11(10)4-18)13-17-16-8-20-13/h2,7-8,10-11H,3-6H2,1H3
InChIKeyPDAFHGNSTQNHNX-UHFFFAOYSA-N
XLogP1.21
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(5-methylpyrimidin-4-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126934054
2-methyl-5-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3,4-thiadiazole
CID 126934063
5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933952
2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933914
2-(2-cyclopropylpyrimidin-4-yl)-5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126934158
2-(cyclohexylmethyl)-5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933958
5,6-dimethyl-7-[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 126933939
4-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrido[2,3-d]pyrimidine
CID 126934207
6-methyl-4-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5H-pyrrolo[3,2-d]pyrimidine
CID 126934198
4-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazolo[1,5-a]pyrazine
CID 126933976
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-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 126933874

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole (CID 126934167) is 2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole is Cc1cncnc1N1CC2CN(c3nncs3)CC2C1.
What is the InChIKey of 2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole?
The InChIKey is PDAFHGNSTQNHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S/c1-9-2-14-7-15-12(9)18-3-10-5-19(6-11(10)4-18)13-17-16-8-20-13/h2,7-8,10-11H,3-6H2,1H3.
What are the key properties of 2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole?
2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole has a molecular weight of 288.38 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 126934167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).