(1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C11H13F2N3O — CID 141429238

IUPAC(1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC(F)Cc1nccc(N2C[C@@H]3C[C@H]2CO3)n1
InChIInChI=1S/C11H13F2N3O/c12-9(13)4-10-14-2-1-11(15-10)16-5-8-3-7(16)6-17-8/h1-2,7-9H,3-6H2/t7-,8-/m0/s1
InChIKeyUJHOJMQMNSTTOQ-YUMQZZPRSA-N
MW241.24 g/mol
LogP1.26
Rot. Bonds3

About (1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 141429238) has the molecular formula C11H13F2N3O and a molecular weight of 241.24 g/mol. Its IUPAC name is (1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID141429238
Molecular FormulaC11H13F2N3O
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name(1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC(F)Cc1nccc(N2C[C@@H]3C[C@H]2CO3)n1
InChIInChI=1S/C11H13F2N3O/c12-9(13)4-10-14-2-1-11(15-10)16-5-8-3-7(16)6-17-8/h1-2,7-9H,3-6H2/t7-,8-/m0/s1
InChIKeyUJHOJMQMNSTTOQ-YUMQZZPRSA-N
XLogP1.26
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Tert-butyl-4-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrimidine
CID 71845929
2-[3-(2-Piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrimidine
CID 75432350
4-[4-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]morpholine
CID 128989348
(2S)-4-(2-ethylpyrimidin-4-yl)-2-(2-fluoroethyl)morpholine
CID 164630471
(1S,4S)-5-(6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 117688550
4-(4-Pyrrolidin-1-ylpyrimidin-2-yl)-2-(trifluoromethyl)morpholine
CID 132240327
N,N-dimethyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
CID 56869821
(2-{4-[2-(Trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl}ethyl)amine
CID 72890964
N,N-dimethyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
CID 95550032
N,N-dimethyl-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
CID 95550033
2-[(2R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]ethanamine
CID 97133101
2-[(2S)-4-[2-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]ethanamine
CID 97133102

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 141429238) is (1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is FC(F)Cc1nccc(N2C[C@@H]3C[C@H]2CO3)n1.
What is the InChIKey of (1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is UJHOJMQMNSTTOQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H13F2N3O/c12-9(13)4-10-14-2-1-11(15-10)16-5-8-3-7(16)6-17-8/h1-2,7-9H,3-6H2/t7-,8-/m0/s1.
What are the key properties of (1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 241.24 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 141429238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).