N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine

C17H17F3N4O2 — CID 118700449

IUPACN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
SMILESFC(F)(F)COc1ccnc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)n1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)9-25-14-5-6-21-16(24-14)23-11-3-1-10(2-4-11)15-13-7-12(26-15)8-22-13/h1-6,12-13,15,22H,7-9H2,(H,21,23,24)/t12-,13-,15+/m0/s1
InChIKeyHAMLYSGZLUJNDP-KCQAQPDRSA-N
MW366.34 g/mol
LogP2.96
Rot. Bonds5

About N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine

N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine (PubChem CID 118700449) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
PubChem CID118700449
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC NameN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
SMILESFC(F)(F)COc1ccnc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)n1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)9-25-14-5-6-21-16(24-14)23-11-3-1-10(2-4-11)15-13-7-12(26-15)8-22-13/h1-6,12-13,15,22H,7-9H2,(H,21,23,24)/t12-,13-,15+/m0/s1
InChIKeyHAMLYSGZLUJNDP-KCQAQPDRSA-N
XLogP2.96
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine?
The IUPAC name of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine (CID 118700449) is N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine?
The canonical SMILES for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine is FC(F)(F)COc1ccnc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)n1.
What is the InChIKey of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine?
The InChIKey is HAMLYSGZLUJNDP-KCQAQPDRSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)9-25-14-5-6-21-16(24-14)23-11-3-1-10(2-4-11)15-13-7-12(26-15)8-22-13/h1-6,12-13,15,22H,7-9H2,(H,21,23,24)/t12-,13-,15+/m0/s1.
What are the key properties of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine?
N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine has a molecular weight of 366.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine is sourced from PubChem (CID 118700449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).