(1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C14H15F3N4O4 — CID 137338125

IUPAC(1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCN(C)c1nc(N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H15F3N4O4/c1-20(2)11-18-7(14(15,16)17)3-8(19-11)21-5-12(9(22)23)4-13(12,6-21)10(24)25/h3H,4-6H2,1-2H3,(H,22,23)(H,24,25)/t12-,13+
InChIKeyZBBDYUFOPZYUOB-BETUJISGSA-N
MW360.29 g/mol
LogP0.93
Rot. Bonds4

About (1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 137338125) has the molecular formula C14H15F3N4O4 and a molecular weight of 360.29 g/mol. Its IUPAC name is (1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID137338125
Molecular FormulaC14H15F3N4O4
Molecular Weight360.29 g/mol
Exact Mass360.10
IUPAC Name(1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCN(C)c1nc(N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H15F3N4O4/c1-20(2)11-18-7(14(15,16)17)3-8(19-11)21-5-12(9(22)23)4-13(12,6-21)10(24)25/h3H,4-6H2,1-2H3,(H,22,23)(H,24,25)/t12-,13+
InChIKeyZBBDYUFOPZYUOB-BETUJISGSA-N
XLogP0.93
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 137338125) is (1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is CN(C)c1nc(N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of (1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is ZBBDYUFOPZYUOB-BETUJISGSA-N. The full InChI is InChI=1S/C14H15F3N4O4/c1-20(2)11-18-7(14(15,16)17)3-8(19-11)21-5-12(9(22)23)4-13(12,6-21)10(24)25/h3H,4-6H2,1-2H3,(H,22,23)(H,24,25)/t12-,13+.
What are the key properties of (1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 360.29 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 137338125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).