2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate

C17H14F3N4O- — CID 143892098

IUPAC2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate
SMILES[H]/N=C(\[O-])c1cnc(N2C[C@H]3C[C@@]3(c3cccc(C(F)(F)F)c3)C2)nc1
InChIInChI=1S/C17H15F3N4O/c18-17(19,20)12-3-1-2-11(4-12)16-5-13(16)8-24(9-16)15-22-6-10(7-23-15)14(21)25/h1-4,6-7,13H,5,8-9H2,(H2,21,25)/p-1/t13-,16+/m1/s1
InChIKeyYMKBAKNDBIKMDQ-CJNGLKHVSA-M
MW347.32 g/mol
LogP1.96
Rot. Bonds3

About 2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate

2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate (PubChem CID 143892098) has the molecular formula C17H14F3N4O- and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate.

Molecular Properties

Compound Name2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate
PubChem CID143892098
Molecular FormulaC17H14F3N4O-
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate
SMILES[H]/N=C(\[O-])c1cnc(N2C[C@H]3C[C@@]3(c3cccc(C(F)(F)F)c3)C2)nc1
InChIInChI=1S/C17H15F3N4O/c18-17(19,20)12-3-1-2-11(4-12)16-5-13(16)8-24(9-16)15-22-6-10(7-23-15)14(21)25/h1-4,6-7,13H,5,8-9H2,(H2,21,25)/p-1/t13-,16+/m1/s1
InChIKeyYMKBAKNDBIKMDQ-CJNGLKHVSA-M
XLogP1.96
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate?
The IUPAC name of 2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate (CID 143892098) is 2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate.
What is the SMILES notation for 2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate?
The canonical SMILES for 2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate is [H]/N=C(\[O-])c1cnc(N2C[C@H]3C[C@@]3(c3cccc(C(F)(F)F)c3)C2)nc1.
What is the InChIKey of 2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate?
The InChIKey is YMKBAKNDBIKMDQ-CJNGLKHVSA-M. The full InChI is InChI=1S/C17H15F3N4O/c18-17(19,20)12-3-1-2-11(4-12)16-5-13(16)8-24(9-16)15-22-6-10(7-23-15)14(21)25/h1-4,6-7,13H,5,8-9H2,(H2,21,25)/p-1/t13-,16+/m1/s1.
What are the key properties of 2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate?
2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate has a molecular weight of 347.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate is sourced from PubChem (CID 143892098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).