4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

C13H19N3O2 — CID 79525747

IUPAC4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(NCC2CCC(C(=O)O)CC2)nc1
InChIInChI=1S/C13H19N3O2/c1-9-6-14-13(15-7-9)16-8-10-2-4-11(5-3-10)12(17)18/h6-7,10-11H,2-5,8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyZHEHIVIFSZSROY-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.09
Rot. Bonds4

About 4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79525747) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79525747
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(NCC2CCC(C(=O)O)CC2)nc1
InChIInChI=1S/C13H19N3O2/c1-9-6-14-13(15-7-9)16-8-10-2-4-11(5-3-10)12(17)18/h6-7,10-11H,2-5,8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyZHEHIVIFSZSROY-UHFFFAOYSA-N
XLogP2.09
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 79525747) is 4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is Cc1cnc(NCC2CCC(C(=O)O)CC2)nc1.
What is the InChIKey of 4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZHEHIVIFSZSROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-6-14-13(15-7-9)16-8-10-2-4-11(5-3-10)12(17)18/h6-7,10-11H,2-5,8H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79525747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).