(3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C15H22N4O — CID 127023585

IUPAC(3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1cnc(N2C[C@H]3CN(CC4CCOC4)C[C@H]3C2)nc1
InChIInChI=1S/C15H22N4O/c1-3-16-15(17-4-1)19-9-13-7-18(8-14(13)10-19)6-12-2-5-20-11-12/h1,3-4,12-14H,2,5-11H2/t12?,13-,14+
InChIKeyGTKFLFDMTLTOMO-AGUYFDCRSA-N
MW274.37 g/mol
LogP0.88
Rot. Bonds3

About (3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 127023585) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is (3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID127023585
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1cnc(N2C[C@H]3CN(CC4CCOC4)C[C@H]3C2)nc1
InChIInChI=1S/C15H22N4O/c1-3-16-15(17-4-1)19-9-13-7-18(8-14(13)10-19)6-12-2-5-20-11-12/h1,3-4,12-14H,2,5-11H2/t12?,13-,14+
InChIKeyGTKFLFDMTLTOMO-AGUYFDCRSA-N
XLogP0.88
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 127023585) is (3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is c1cnc(N2C[C@H]3CN(CC4CCOC4)C[C@H]3C2)nc1.
What is the InChIKey of (3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is GTKFLFDMTLTOMO-AGUYFDCRSA-N. The full InChI is InChI=1S/C15H22N4O/c1-3-16-15(17-4-1)19-9-13-7-18(8-14(13)10-19)6-12-2-5-20-11-12/h1,3-4,12-14H,2,5-11H2/t12?,13-,14+.
What are the key properties of (3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 274.37 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 127023585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).