5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C13H14ClF2N3O — CID 163208153

IUPAC5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC1C(c2nc(Cl)cc(N3CC4CC3CO4)n2)C1(F)F
InChIInChI=1S/C13H14ClF2N3O/c1-6-11(13(6,15)16)12-17-9(14)3-10(18-12)19-4-8-2-7(19)5-20-8/h3,6-8,11H,2,4-5H2,1H3
InChIKeyXSVNDCGXALDGRJ-UHFFFAOYSA-N
MW301.72 g/mol
LogP2.48
Rot. Bonds2

About 5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 163208153) has the molecular formula C13H14ClF2N3O and a molecular weight of 301.72 g/mol. Its IUPAC name is 5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID163208153
Molecular FormulaC13H14ClF2N3O
Molecular Weight301.72 g/mol
Exact Mass301.08
IUPAC Name5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC1C(c2nc(Cl)cc(N3CC4CC3CO4)n2)C1(F)F
InChIInChI=1S/C13H14ClF2N3O/c1-6-11(13(6,15)16)12-17-9(14)3-10(18-12)19-4-8-2-7(19)5-20-8/h3,6-8,11H,2,4-5H2,1H3
InChIKeyXSVNDCGXALDGRJ-UHFFFAOYSA-N
XLogP2.48
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(1R,4R)-5-[6-chloro-2-(methylsulfanyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 117678104
(1S,4S)-5-(6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 117688550
(1S,4S)-5-(6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 117688553
(3S,5R)-1-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-5-ethylpyrrolidin-3-ol
CID 117688674
(3S,5R)-1-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-ol
CID 117688706
(1S,4S)-5-(6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)-pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 118876406
(1S,4S)-5-(6-chloro-2-((2,2-difluorocyclopropyl)methyl)-pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 118876417
5-[6-Chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 123600342
5-[6-Chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 123871750
4-[6-Chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]morpholine
CID 144739899
(1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane
CID 144739908
(2S)-4-[6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-methylmorpholine
CID 144739983

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 163208153) is 5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is CC1C(c2nc(Cl)cc(N3CC4CC3CO4)n2)C1(F)F.
What is the InChIKey of 5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is XSVNDCGXALDGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O/c1-6-11(13(6,15)16)12-17-9(14)3-10(18-12)19-4-8-2-7(19)5-20-8/h3,6-8,11H,2,4-5H2,1H3.
What are the key properties of 5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 301.72 g/mol, XLogP of 2.48, 2 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-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 163208153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).