4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole

C11H13F3N4 — CID 171099997

IUPAC4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole
SMILESFC(F)(F)c1cnc(N2CCC3NCCC32)nc1
InChIInChI=1S/C11H13F3N4/c12-11(13,14)7-5-16-10(17-6-7)18-4-2-8-9(18)1-3-15-8/h5-6,8-9,15H,1-4H2
InChIKeyNDNSCCRUFWLZNH-UHFFFAOYSA-N
MW258.25 g/mol
LogP1.44
Rot. Bonds1

About 4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole

4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole (PubChem CID 171099997) has the molecular formula C11H13F3N4 and a molecular weight of 258.25 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole
PubChem CID171099997
Molecular FormulaC11H13F3N4
Molecular Weight258.25 g/mol
Exact Mass258.11
IUPAC Name4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole
SMILESFC(F)(F)c1cnc(N2CCC3NCCC32)nc1
InChIInChI=1S/C11H13F3N4/c12-11(13,14)7-5-16-10(17-6-7)18-4-2-8-9(18)1-3-15-8/h5-6,8-9,15H,1-4H2
InChIKeyNDNSCCRUFWLZNH-UHFFFAOYSA-N
XLogP1.44
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole?
The IUPAC name of 4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole (CID 171099997) is 4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole.
What is the SMILES notation for 4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole?
The canonical SMILES for 4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole is FC(F)(F)c1cnc(N2CCC3NCCC32)nc1.
What is the InChIKey of 4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole?
The InChIKey is NDNSCCRUFWLZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4/c12-11(13,14)7-5-16-10(17-6-7)18-4-2-8-9(18)1-3-15-8/h5-6,8-9,15H,1-4H2.
What are the key properties of 4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole?
4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole has a molecular weight of 258.25 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 171099997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).