(3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C10H13FN4 — CID 104606294

IUPAC(3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFc1cnc(N2CC[C@H]3CNC[C@H]32)nc1
InChIInChI=1S/C10H13FN4/c11-8-4-13-10(14-5-8)15-2-1-7-3-12-6-9(7)15/h4-5,7,9,12H,1-3,6H2/t7-,9+/m0/s1
InChIKeyIUCJNEXILHNWRL-IONNQARKSA-N
MW208.24 g/mol
LogP0.41
Rot. Bonds1

About (3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 104606294) has the molecular formula C10H13FN4 and a molecular weight of 208.24 g/mol. Its IUPAC name is (3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID104606294
Molecular FormulaC10H13FN4
Molecular Weight208.24 g/mol
Exact Mass208.11
IUPAC Name(3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFc1cnc(N2CC[C@H]3CNC[C@H]32)nc1
InChIInChI=1S/C10H13FN4/c11-8-4-13-10(14-5-8)15-2-1-7-3-12-6-9(7)15/h4-5,7,9,12H,1-3,6H2/t7-,9+/m0/s1
InChIKeyIUCJNEXILHNWRL-IONNQARKSA-N
XLogP0.41
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 104606294) is (3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is Fc1cnc(N2CC[C@H]3CNC[C@H]32)nc1.
What is the InChIKey of (3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is IUCJNEXILHNWRL-IONNQARKSA-N. The full InChI is InChI=1S/C10H13FN4/c11-8-4-13-10(14-5-8)15-2-1-7-3-12-6-9(7)15/h4-5,7,9,12H,1-3,6H2/t7-,9+/m0/s1.
What are the key properties of (3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 208.24 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 104606294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).