3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C18H25N5O3S — CID 155976980

IUPAC3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCc1ncnc(OCC23CCCC2CN(S(=O)(=O)c2cn(C)cn2)C3)c1C
InChIInChI=1S/C18H25N5O3S/c1-13-14(2)19-11-20-17(13)26-10-18-6-4-5-15(18)7-23(9-18)27(24,25)16-8-22(3)12-21-16/h8,11-12,15H,4-7,9-10H2,1-3H3
InChIKeyLTBONQOCUXOLDX-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.70
Rot. Bonds5

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

3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 155976980) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID155976980
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCc1ncnc(OCC23CCCC2CN(S(=O)(=O)c2cn(C)cn2)C3)c1C
InChIInChI=1S/C18H25N5O3S/c1-13-14(2)19-11-20-17(13)26-10-18-6-4-5-15(18)7-23(9-18)27(24,25)16-8-22(3)12-21-16/h8,11-12,15H,4-7,9-10H2,1-3H3
InChIKeyLTBONQOCUXOLDX-UHFFFAOYSA-N
XLogP1.70
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 155976980) is 3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is Cc1ncnc(OCC23CCCC2CN(S(=O)(=O)c2cn(C)cn2)C3)c1C.
What is the InChIKey of 3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is LTBONQOCUXOLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-13-14(2)19-11-20-17(13)26-10-18-6-4-5-15(18)7-23(9-18)27(24,25)16-8-22(3)12-21-16/h8,11-12,15H,4-7,9-10H2,1-3H3.
What are the key properties of 3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 391.50 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 155976980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).