(1S,4S)-5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C13H14ClF2N3O — CID 118876417

IUPAC(1S,4S)-5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC1(F)CC1Cc1nc(Cl)cc(N2C[C@@H]3C[C@H]2CO3)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/t7?,8-,9-/m0/s1
InChIKeyGSJSJUWVLIXQMF-NPPUSCPJSA-N
MW301.72 g/mol
LogP2.31
Rot. Bonds3

About (1S,4S)-5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 118876417) has the molecular formula C13H14ClF2N3O and a molecular weight of 301.72 g/mol. Its IUPAC name is (1S,4S)-5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID118876417
Molecular FormulaC13H14ClF2N3O
Molecular Weight301.72 g/mol
Exact Mass301.08
IUPAC Name(1S,4S)-5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC1(F)CC1Cc1nc(Cl)cc(N2C[C@@H]3C[C@H]2CO3)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/t7?,8-,9-/m0/s1
InChIKeyGSJSJUWVLIXQMF-NPPUSCPJSA-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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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
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
5-[6-Chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 163208153

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 118876417) is (1S,4S)-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 (1S,4S)-5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-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(N2C[C@@H]3C[C@H]2CO3)n1.
What is the InChIKey of (1S,4S)-5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is GSJSJUWVLIXQMF-NPPUSCPJSA-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/t7?,8-,9-/m0/s1.
What are the key properties of (1S,4S)-5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-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 (1S,4S)-5-[6-chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 118876417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).