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

C17H20F3N3O6 — CID 154916401

IUPAC(1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCCc1nc(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/C15H19N3O4.C2HF3O2/c1-3-4-10-16-9(2)5-11(17-10)18-7-14(12(19)20)6-15(14,8-18)13(21)22;3-2(4,5)1(6)7/h5H,3-4,6-8H2,1-2H3,(H,19,20)(H,21,22);(H,6,7)/t14-,15+;
InChIKeyJYSGHCXUWJXDCN-KBGJBQQCSA-N
MW419.36 g/mol
LogP1.74
Rot. Bonds5

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

(1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154916401) has the molecular formula C17H20F3N3O6 and a molecular weight of 419.36 g/mol. Its IUPAC name is (1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154916401
Molecular FormulaC17H20F3N3O6
Molecular Weight419.36 g/mol
Exact Mass419.13
IUPAC Name(1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCCc1nc(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/C15H19N3O4.C2HF3O2/c1-3-4-10-16-9(2)5-11(17-10)18-7-14(12(19)20)6-15(14,8-18)13(21)22;3-2(4,5)1(6)7/h5H,3-4,6-8H2,1-2H3,(H,19,20)(H,21,22);(H,6,7)/t14-,15+;
InChIKeyJYSGHCXUWJXDCN-KBGJBQQCSA-N
XLogP1.74
TPSA140.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (CID 154916401) is (1R,5S)-3-(6-methyl-2-propylpyrimidin-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-(6-methyl-2-propylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is CCCc1nc(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-(6-methyl-2-propylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JYSGHCXUWJXDCN-KBGJBQQCSA-N. The full InChI is InChI=1S/C15H19N3O4.C2HF3O2/c1-3-4-10-16-9(2)5-11(17-10)18-7-14(12(19)20)6-15(14,8-18)13(21)22;3-2(4,5)1(6)7/h5H,3-4,6-8H2,1-2H3,(H,19,20)(H,21,22);(H,6,7)/t14-,15+;.
What are the key properties of (1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
(1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 419.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(6-methyl-2-propylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154916401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).