4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

C25H27N3O4S — CID 118724395

IUPAC4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C25H27N3O4S/c1-33(31,32)21-9-5-8-20(14-21)23-15-22(18-6-3-2-4-7-18)27-25(28-23)26-16-17-10-12-19(13-11-17)24(29)30/h2-9,14-15,17,19H,10-13,16H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyADFZLEHLXBHSJB-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.52
Rot. Bonds7

About 4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724395) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724395
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C25H27N3O4S/c1-33(31,32)21-9-5-8-20(14-21)23-15-22(18-6-3-2-4-7-18)27-25(28-23)26-16-17-10-12-19(13-11-17)24(29)30/h2-9,14-15,17,19H,10-13,16H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyADFZLEHLXBHSJB-UHFFFAOYSA-N
XLogP4.52
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118724395) is 4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is CS(=O)(=O)c1cccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)c1.
What is the InChIKey of 4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ADFZLEHLXBHSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-33(31,32)21-9-5-8-20(14-21)23-15-22(18-6-3-2-4-7-18)27-25(28-23)26-16-17-10-12-19(13-11-17)24(29)30/h2-9,14-15,17,19H,10-13,16H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 465.58 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-methylsulfonylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).