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

C11H15ClN4 — CID 118221013

IUPAC(3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESClc1ncc(CN2C[C@H]3CNC[C@H]3C2)cn1
InChIInChI=1S/C11H15ClN4/c12-11-14-1-8(2-15-11)5-16-6-9-3-13-4-10(9)7-16/h1-2,9-10,13H,3-7H2/t9-,10+
InChIKeyVWUBZSVPFPFRMP-AOOOYVTPSA-N
MW238.72 g/mol
LogP0.78
Rot. Bonds2

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

(3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 118221013) has the molecular formula C11H15ClN4 and a molecular weight of 238.72 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID118221013
Molecular FormulaC11H15ClN4
Molecular Weight238.72 g/mol
Exact Mass238.10
IUPAC Name(3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESClc1ncc(CN2C[C@H]3CNC[C@H]3C2)cn1
InChIInChI=1S/C11H15ClN4/c12-11-14-1-8(2-15-11)5-16-6-9-3-13-4-10(9)7-16/h1-2,9-10,13H,3-7H2/t9-,10+
InChIKeyVWUBZSVPFPFRMP-AOOOYVTPSA-N
XLogP0.78
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 118221013) is (3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Clc1ncc(CN2C[C@H]3CNC[C@H]3C2)cn1.
What is the InChIKey of (3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is VWUBZSVPFPFRMP-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H15ClN4/c12-11-14-1-8(2-15-11)5-16-6-9-3-13-4-10(9)7-16/h1-2,9-10,13H,3-7H2/t9-,10+.
What are the key properties of (3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 238.72 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(2-chloropyrimidin-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118221013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).