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

C19H27N5O3S — CID 155981715

IUPAC3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCc1ccnc(OCC23CCCC2CN(S(=O)(=O)c2cn(C(C)C)cn2)C3)n1
InChIInChI=1S/C19H27N5O3S/c1-14(2)23-10-17(21-13-23)28(25,26)24-9-16-5-4-7-19(16,11-24)12-27-18-20-8-6-15(3)22-18/h6,8,10,13-14,16H,4-5,7,9,11-12H2,1-3H3
InChIKeyXRKMZZKUFMOEFF-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.43
Rot. Bonds6

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

3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 155981715) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID155981715
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCc1ccnc(OCC23CCCC2CN(S(=O)(=O)c2cn(C(C)C)cn2)C3)n1
InChIInChI=1S/C19H27N5O3S/c1-14(2)23-10-17(21-13-23)28(25,26)24-9-16-5-4-7-19(16,11-24)12-27-18-20-8-6-15(3)22-18/h6,8,10,13-14,16H,4-5,7,9,11-12H2,1-3H3
InChIKeyXRKMZZKUFMOEFF-UHFFFAOYSA-N
XLogP2.43
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 155976980
3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 155941329
4-[(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 124590329
2-(6-methylpyrimidin-4-yl)-5-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126858194
2-methyl-3-[(3R)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 129329420
1-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanol
CID 109379638
2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]triazole
CID 121178903
3-[(3R)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 100625200
4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 155977022
3-cyclopropyl-5-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641803
4-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122161105
5-fluoro-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 119100778

Frequently Asked Questions

What is the IUPAC name of 3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 155981715) is 3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is Cc1ccnc(OCC23CCCC2CN(S(=O)(=O)c2cn(C(C)C)cn2)C3)n1.
What is the InChIKey of 3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is XRKMZZKUFMOEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-14(2)23-10-17(21-13-23)28(25,26)24-9-16-5-4-7-19(16,11-24)12-27-18-20-8-6-15(3)22-18/h6,8,10,13-14,16H,4-5,7,9,11-12H2,1-3H3.
What are the key properties of 3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 405.52 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 155981715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).