2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C15H23N5O2S — CID 126933914

IUPAC2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cncnc1N1CC2CN(S(=O)(=O)N3CCCC3)CC2C1
InChIInChI=1S/C15H23N5O2S/c1-12-6-16-11-17-15(12)18-7-13-9-20(10-14(13)8-18)23(21,22)19-4-2-3-5-19/h6,11,13-14H,2-5,7-10H2,1H3
InChIKeyWYULATQHERBZKD-UHFFFAOYSA-N
MW337.45 g/mol
LogP0.49
Rot. Bonds3

About 2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126933914) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126933914
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cncnc1N1CC2CN(S(=O)(=O)N3CCCC3)CC2C1
InChIInChI=1S/C15H23N5O2S/c1-12-6-16-11-17-15(12)18-7-13-9-20(10-14(13)8-18)23(21,22)19-4-2-3-5-19/h6,11,13-14H,2-5,7-10H2,1H3
InChIKeyWYULATQHERBZKD-UHFFFAOYSA-N
XLogP0.49
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126933914) is 2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1cncnc1N1CC2CN(S(=O)(=O)N3CCCC3)CC2C1.
What is the InChIKey of 2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is WYULATQHERBZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-12-6-16-11-17-15(12)18-7-13-9-20(10-14(13)8-18)23(21,22)19-4-2-3-5-19/h6,11,13-14H,2-5,7-10H2,1H3.
What are the key properties of 2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 337.45 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylpyrimidin-4-yl)-5-pyrrolidin-1-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126933914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).