4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C13H20N4S — CID 106973276

IUPAC4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCSc1cc(N2CC3CNCC3C2(C)C)ncn1
InChIInChI=1S/C13H20N4S/c1-13(2)10-6-14-5-9(10)7-17(13)11-4-12(18-3)16-8-15-11/h4,8-10,14H,5-7H2,1-3H3
InChIKeyQRGGNKOVUVQWGH-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.63
Rot. Bonds2

About 4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 106973276) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID106973276
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCSc1cc(N2CC3CNCC3C2(C)C)ncn1
InChIInChI=1S/C13H20N4S/c1-13(2)10-6-14-5-9(10)7-17(13)11-4-12(18-3)16-8-15-11/h4,8-10,14H,5-7H2,1-3H3
InChIKeyQRGGNKOVUVQWGH-UHFFFAOYSA-N
XLogP1.63
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 106973276) is 4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CSc1cc(N2CC3CNCC3C2(C)C)ncn1.
What is the InChIKey of 4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is QRGGNKOVUVQWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-13(2)10-6-14-5-9(10)7-17(13)11-4-12(18-3)16-8-15-11/h4,8-10,14H,5-7H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 264.40 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(6-methylsulfanylpyrimidin-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 106973276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).