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

C14H18N6S — CID 126931726

IUPAC3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole
SMILESCc1cc(N2CC3CN(c4nc(C)ns4)CC3C2)ncn1
InChIInChI=1S/C14H18N6S/c1-9-3-13(16-8-15-9)19-4-11-6-20(7-12(11)5-19)14-17-10(2)18-21-14/h3,8,11-12H,4-7H2,1-2H3
InChIKeyAJFDHYMOMSIDHR-UHFFFAOYSA-N
MW302.41 g/mol
LogP1.52
Rot. Bonds2

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

3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole (PubChem CID 126931726) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is 3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole
PubChem CID126931726
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole
SMILESCc1cc(N2CC3CN(c4nc(C)ns4)CC3C2)ncn1
InChIInChI=1S/C14H18N6S/c1-9-3-13(16-8-15-9)19-4-11-6-20(7-12(11)5-19)14-17-10(2)18-21-14/h3,8,11-12H,4-7H2,1-2H3
InChIKeyAJFDHYMOMSIDHR-UHFFFAOYSA-N
XLogP1.52
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole (CID 126931726) is 3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole is Cc1cc(N2CC3CN(c4nc(C)ns4)CC3C2)ncn1.
What is the InChIKey of 3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole?
The InChIKey is AJFDHYMOMSIDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c1-9-3-13(16-8-15-9)19-4-11-6-20(7-12(11)5-19)14-17-10(2)18-21-14/h3,8,11-12H,4-7H2,1-2H3.
What are the key properties of 3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole?
3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole has a molecular weight of 302.41 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 126931726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).