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

C13H16N6S — CID 125196197

IUPAC2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
SMILESCc1cnc(N2CC[C@@H]3[C@H]2CCN3c2nncs2)nc1
InChIInChI=1S/C13H16N6S/c1-9-6-14-12(15-7-9)18-4-2-11-10(18)3-5-19(11)13-17-16-8-20-13/h6-8,10-11H,2-5H2,1H3/t10-,11-/m1/s1
InChIKeyVPVBVGVHULOMHR-GHMZBOCLSA-N
MW288.38 g/mol
LogP1.49
Rot. Bonds2

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

2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole (PubChem CID 125196197) has the molecular formula C13H16N6S and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
PubChem CID125196197
Molecular FormulaC13H16N6S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
SMILESCc1cnc(N2CC[C@@H]3[C@H]2CCN3c2nncs2)nc1
InChIInChI=1S/C13H16N6S/c1-9-6-14-12(15-7-9)18-4-2-11-10(18)3-5-19(11)13-17-16-8-20-13/h6-8,10-11H,2-5H2,1H3/t10-,11-/m1/s1
InChIKeyVPVBVGVHULOMHR-GHMZBOCLSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole (CID 125196197) is 2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole is Cc1cnc(N2CC[C@@H]3[C@H]2CCN3c2nncs2)nc1.
What is the InChIKey of 2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
The InChIKey is VPVBVGVHULOMHR-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H16N6S/c1-9-6-14-12(15-7-9)18-4-2-11-10(18)3-5-19(11)13-17-16-8-20-13/h6-8,10-11H,2-5H2,1H3/t10-,11-/m1/s1.
What are the key properties of 2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole has a molecular weight of 288.38 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aR)-1-(5-methylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 125196197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).