5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C18H26N6O2S — CID 126931683

IUPAC5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cc(N2CC3CN(S(=O)(=O)c4cn(C)c(C(C)C)n4)CC3C2)ncn1
InChIInChI=1S/C18H26N6O2S/c1-12(2)18-21-17(10-22(18)4)27(25,26)24-8-14-6-23(7-15(14)9-24)16-5-13(3)19-11-20-16/h5,10-12,14-15H,6-9H2,1-4H3
InChIKeyQPVQVQCWVOIFEF-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.40
Rot. Bonds4

About 5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126931683) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126931683
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC Name5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cc(N2CC3CN(S(=O)(=O)c4cn(C)c(C(C)C)n4)CC3C2)ncn1
InChIInChI=1S/C18H26N6O2S/c1-12(2)18-21-17(10-22(18)4)27(25,26)24-8-14-6-23(7-15(14)9-24)16-5-13(3)19-11-20-16/h5,10-12,14-15H,6-9H2,1-4H3
InChIKeyQPVQVQCWVOIFEF-UHFFFAOYSA-N
XLogP1.40
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126931683) is 5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1cc(N2CC3CN(S(=O)(=O)c4cn(C)c(C(C)C)n4)CC3C2)ncn1.
What is the InChIKey of 5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is QPVQVQCWVOIFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-12(2)18-21-17(10-22(18)4)27(25,26)24-8-14-6-23(7-15(14)9-24)16-5-13(3)19-11-20-16/h5,10-12,14-15H,6-9H2,1-4H3.
What are the key properties of 5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 390.51 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126931683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).