3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid

C13H19N3O2 — CID 55154187

IUPAC3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1ccnc(NC2(C(=O)O)CCCC(C)C2)n1
InChIInChI=1S/C13H19N3O2/c1-9-4-3-6-13(8-9,11(17)18)16-12-14-7-5-10(2)15-12/h5,7,9H,3-4,6,8H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyCNXARMUQFPAVQK-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.23
Rot. Bonds3

About 3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid

3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 55154187) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID55154187
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1ccnc(NC2(C(=O)O)CCCC(C)C2)n1
InChIInChI=1S/C13H19N3O2/c1-9-4-3-6-13(8-9,11(17)18)16-12-14-7-5-10(2)15-12/h5,7,9H,3-4,6,8H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyCNXARMUQFPAVQK-UHFFFAOYSA-N
XLogP2.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid (CID 55154187) is 3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid is Cc1ccnc(NC2(C(=O)O)CCCC(C)C2)n1.
What is the InChIKey of 3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is CNXARMUQFPAVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-4-3-6-13(8-9,11(17)18)16-12-14-7-5-10(2)15-12/h5,7,9H,3-4,6,8H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-methylpyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55154187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).