5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C13H14ClF2N3O — CID 123600342

IUPAC5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC1(F)CC1Cc1nc(Cl)cc(N2CC3CC2CO3)n1
InChIInChI=1S/C13H14ClF2N3O/c14-10-3-12(19-5-9-2-8(19)6-20-9)18-11(17-10)1-7-4-13(7,15)16/h3,7-9H,1-2,4-6H2
InChIKeyGSJSJUWVLIXQMF-UHFFFAOYSA-N
MW301.72 g/mol
LogP2.31
Rot. Bonds3

About 5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 123600342) has the molecular formula C13H14ClF2N3O and a molecular weight of 301.72 g/mol. Its IUPAC name is 5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID123600342
Molecular FormulaC13H14ClF2N3O
Molecular Weight301.72 g/mol
Exact Mass301.08
IUPAC Name5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC1(F)CC1Cc1nc(Cl)cc(N2CC3CC2CO3)n1
InChIInChI=1S/C13H14ClF2N3O/c14-10-3-12(19-5-9-2-8(19)6-20-9)18-11(17-10)1-7-4-13(7,15)16/h3,7-9H,1-2,4-6H2
InChIKeyGSJSJUWVLIXQMF-UHFFFAOYSA-N
XLogP2.31
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 123600342) is 5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is FC1(F)CC1Cc1nc(Cl)cc(N2CC3CC2CO3)n1.
What is the InChIKey of 5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is GSJSJUWVLIXQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O/c14-10-3-12(19-5-9-2-8(19)6-20-9)18-11(17-10)1-7-4-13(7,15)16/h3,7-9H,1-2,4-6H2.
What are the key properties of 5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 301.72 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 123600342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).