4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C11H14ClN3O — CID 115043384

IUPAC4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESClc1nc(C2CCOCC2)nc2c1CNC2
InChIInChI=1S/C11H14ClN3O/c12-10-8-5-13-6-9(8)14-11(15-10)7-1-3-16-4-2-7/h7,13H,1-6H2
InChIKeyYTKDZAMDSVOUTB-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.63
Rot. Bonds1

About 4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 115043384) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID115043384
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESClc1nc(C2CCOCC2)nc2c1CNC2
InChIInChI=1S/C11H14ClN3O/c12-10-8-5-13-6-9(8)14-11(15-10)7-1-3-16-4-2-7/h7,13H,1-6H2
InChIKeyYTKDZAMDSVOUTB-UHFFFAOYSA-N
XLogP1.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 115043384) is 4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Clc1nc(C2CCOCC2)nc2c1CNC2.
What is the InChIKey of 4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is YTKDZAMDSVOUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c12-10-8-5-13-6-9(8)14-11(15-10)7-1-3-16-4-2-7/h7,13H,1-6H2.
What are the key properties of 4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 239.71 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxan-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 115043384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).