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

C12H17N3O2 — CID 62785649

IUPAC4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1nccc(NC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C12H17N3O2/c1-8-13-7-6-11(14-8)15-10-4-2-9(3-5-10)12(16)17/h6-7,9-10H,2-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyOUUOKVJGTQOINB-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.84
Rot. Bonds3

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

4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 62785649) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID62785649
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1nccc(NC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C12H17N3O2/c1-8-13-7-6-11(14-8)15-10-4-2-9(3-5-10)12(16)17/h6-7,9-10H,2-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyOUUOKVJGTQOINB-UHFFFAOYSA-N
XLogP1.84
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 62785649) is 4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is Cc1nccc(NC2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is OUUOKVJGTQOINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-13-7-6-11(14-8)15-10-4-2-9(3-5-10)12(16)17/h6-7,9-10H,2-5H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62785649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).