(1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

C16H18F3N3O6 — CID 154916244

IUPAC(1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1nc(C)cc(N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O4.C2HF3O2/c1-3-9-15-8(2)4-10(16-9)17-6-13(11(18)19)5-14(13,7-17)12(20)21;3-2(4,5)1(6)7/h4H,3,5-7H2,1-2H3,(H,18,19)(H,20,21);(H,6,7)/t13-,14+;
InChIKeyHNUAXKIUDHCUOU-KAECKJJSSA-N
MW405.33 g/mol
LogP1.35
Rot. Bonds4

About (1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

(1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154916244) has the molecular formula C16H18F3N3O6 and a molecular weight of 405.33 g/mol. Its IUPAC name is (1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154916244
Molecular FormulaC16H18F3N3O6
Molecular Weight405.33 g/mol
Exact Mass405.11
IUPAC Name(1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1nc(C)cc(N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O4.C2HF3O2/c1-3-9-15-8(2)4-10(16-9)17-6-13(11(18)19)5-14(13,7-17)12(20)21;3-2(4,5)1(6)7/h4H,3,5-7H2,1-2H3,(H,18,19)(H,20,21);(H,6,7)/t13-,14+;
InChIKeyHNUAXKIUDHCUOU-KAECKJJSSA-N
XLogP1.35
TPSA140.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (CID 154916244) is (1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is CCc1nc(C)cc(N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HNUAXKIUDHCUOU-KAECKJJSSA-N. The full InChI is InChI=1S/C14H17N3O4.C2HF3O2/c1-3-9-15-8(2)4-10(16-9)17-6-13(11(18)19)5-14(13,7-17)12(20)21;3-2(4,5)1(6)7/h4H,3,5-7H2,1-2H3,(H,18,19)(H,20,21);(H,6,7)/t13-,14+;.
What are the key properties of (1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
(1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 405.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2-ethyl-6-methylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154916244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).