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

C12H17ClN4 — CID 118221012

IUPAC(3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(Cc3cnc(Cl)nc3)C[C@@H]2C1
InChIInChI=1S/C12H17ClN4/c1-16-5-10-7-17(8-11(10)6-16)4-9-2-14-12(13)15-3-9/h2-3,10-11H,4-8H2,1H3/t10-,11+
InChIKeyWDUVCFACHWDOAF-PHIMTYICSA-N
MW252.75 g/mol
LogP1.12
Rot. Bonds2

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

(3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118221012) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118221012
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name(3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(Cc3cnc(Cl)nc3)C[C@@H]2C1
InChIInChI=1S/C12H17ClN4/c1-16-5-10-7-17(8-11(10)6-16)4-9-2-14-12(13)15-3-9/h2-3,10-11H,4-8H2,1H3/t10-,11+
InChIKeyWDUVCFACHWDOAF-PHIMTYICSA-N
XLogP1.12
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 51.12
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-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118221012) is (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-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-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1C[C@@H]2CN(Cc3cnc(Cl)nc3)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is WDUVCFACHWDOAF-PHIMTYICSA-N. The full InChI is InChI=1S/C12H17ClN4/c1-16-5-10-7-17(8-11(10)6-16)4-9-2-14-12(13)15-3-9/h2-3,10-11H,4-8H2,1H3/t10-,11+.
What are the key properties of (3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 252.75 g/mol, XLogP of 1.12, 2 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-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118221012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).