4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

C13H16F3N3O2 — CID 122060001

IUPAC4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(NC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C13H16F3N3O2/c1-7-6-10(13(14,15)16)19-12(17-7)18-9-4-2-8(3-5-9)11(20)21/h6,8-9H,2-5H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyQUEMEAHJGSHHFP-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.86
Rot. Bonds3

About 4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122060001) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID122060001
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(NC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C13H16F3N3O2/c1-7-6-10(13(14,15)16)19-12(17-7)18-9-4-2-8(3-5-9)11(20)21/h6,8-9H,2-5H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyQUEMEAHJGSHHFP-UHFFFAOYSA-N
XLogP2.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 122060001) is 4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is Cc1cc(C(F)(F)F)nc(NC2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QUEMEAHJGSHHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-7-6-10(13(14,15)16)19-12(17-7)18-9-4-2-8(3-5-9)11(20)21/h6,8-9H,2-5H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122060001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).