(3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C13H19ClN4 — CID 118221111

IUPAC(3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCN1C[C@@H]2CN(Cc3cnc(Cl)nc3)C[C@@H]2C1
InChIInChI=1S/C13H19ClN4/c1-2-17-6-11-8-18(9-12(11)7-17)5-10-3-15-13(14)16-4-10/h3-4,11-12H,2,5-9H2,1H3/t11-,12+
InChIKeyFWHQOXGEYCWXSM-TXEJJXNPSA-N
MW266.78 g/mol
LogP1.51
Rot. Bonds3

About (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118221111) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118221111
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC Name(3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCN1C[C@@H]2CN(Cc3cnc(Cl)nc3)C[C@@H]2C1
InChIInChI=1S/C13H19ClN4/c1-2-17-6-11-8-18(9-12(11)7-17)5-10-3-15-13(14)16-4-10/h3-4,11-12H,2,5-9H2,1H3/t11-,12+
InChIKeyFWHQOXGEYCWXSM-TXEJJXNPSA-N
XLogP1.51
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118221111) is (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CCN1C[C@@H]2CN(Cc3cnc(Cl)nc3)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is FWHQOXGEYCWXSM-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H19ClN4/c1-2-17-6-11-8-18(9-12(11)7-17)5-10-3-15-13(14)16-4-10/h3-4,11-12H,2,5-9H2,1H3/t11-,12+.
What are the key properties of (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 266.78 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118221111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).