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

C14H18N6S — CID 125196551

IUPAC2-[(3aR,6aR)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
SMILESCCc1cnc(N2CC[C@@H]3[C@H]2CCN3c2nncs2)nc1
InChIInChI=1S/C14H18N6S/c1-2-10-7-15-13(16-8-10)19-5-3-12-11(19)4-6-20(12)14-18-17-9-21-14/h7-9,11-12H,2-6H2,1H3/t11-,12-/m1/s1
InChIKeyXEBCNHDVMMVNKD-VXGBXAGGSA-N
MW302.41 g/mol
LogP1.75
Rot. Bonds3

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

2-[(3aR,6aR)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole (PubChem CID 125196551) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-[(3aR,6aR)-1-(5-ethylpyrimidin-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-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
PubChem CID125196551
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name2-[(3aR,6aR)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
SMILESCCc1cnc(N2CC[C@@H]3[C@H]2CCN3c2nncs2)nc1
InChIInChI=1S/C14H18N6S/c1-2-10-7-15-13(16-8-10)19-5-3-12-11(19)4-6-20(12)14-18-17-9-21-14/h7-9,11-12H,2-6H2,1H3/t11-,12-/m1/s1
InChIKeyXEBCNHDVMMVNKD-VXGBXAGGSA-N
XLogP1.75
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aR)-1-(5-ethylpyrimidin-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-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole (CID 125196551) is 2-[(3aR,6aR)-1-(5-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole is CCc1cnc(N2CC[C@@H]3[C@H]2CCN3c2nncs2)nc1.
What is the InChIKey of 2-[(3aR,6aR)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
The InChIKey is XEBCNHDVMMVNKD-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H18N6S/c1-2-10-7-15-13(16-8-10)19-5-3-12-11(19)4-6-20(12)14-18-17-9-21-14/h7-9,11-12H,2-6H2,1H3/t11-,12-/m1/s1.
What are the key properties of 2-[(3aR,6aR)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
2-[(3aR,6aR)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole has a molecular weight of 302.41 g/mol, XLogP of 1.75, 3 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-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 125196551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).