4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

C24H25N3O2 — CID 118724386

IUPAC4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H25N3O2/c28-23(29)20-13-11-17(12-14-20)16-25-24-26-21(18-7-3-1-4-8-18)15-22(27-24)19-9-5-2-6-10-19/h1-10,15,17,20H,11-14,16H2,(H,28,29)(H,25,26,27)
InChIKeyJLUCMOVRNQKUFS-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.11
Rot. Bonds6

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

4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724386) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724386
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H25N3O2/c28-23(29)20-13-11-17(12-14-20)16-25-24-26-21(18-7-3-1-4-8-18)15-22(27-24)19-9-5-2-6-10-19/h1-10,15,17,20H,11-14,16H2,(H,28,29)(H,25,26,27)
InChIKeyJLUCMOVRNQKUFS-UHFFFAOYSA-N
XLogP5.11
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 118724386) is 4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JLUCMOVRNQKUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c28-23(29)20-13-11-17(12-14-20)16-25-24-26-21(18-7-3-1-4-8-18)15-22(27-24)19-9-5-2-6-10-19/h1-10,15,17,20H,11-14,16H2,(H,28,29)(H,25,26,27).
What are the key properties of 4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4,6-diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).