4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid

C19H20N4O3 — CID 71520898

IUPAC4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cc(-c2ccnc(N)n2)ccc1OCC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H20N4O3/c20-10-15-9-14(16-7-8-22-19(21)23-16)5-6-17(15)26-11-12-1-3-13(4-2-12)18(24)25/h5-9,12-13H,1-4,11H2,(H,24,25)(H2,21,22,23)
InChIKeyWWACWLVKQUSWPZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.87
Rot. Bonds5

About 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid

4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71520898) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid
PubChem CID71520898
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cc(-c2ccnc(N)n2)ccc1OCC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H20N4O3/c20-10-15-9-14(16-7-8-22-19(21)23-16)5-6-17(15)26-11-12-1-3-13(4-2-12)18(24)25/h5-9,12-13H,1-4,11H2,(H,24,25)(H2,21,22,23)
InChIKeyWWACWLVKQUSWPZ-UHFFFAOYSA-N
XLogP2.87
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid (CID 71520898) is 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid is N#Cc1cc(-c2ccnc(N)n2)ccc1OCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WWACWLVKQUSWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c20-10-15-9-14(16-7-8-22-19(21)23-16)5-6-17(15)26-11-12-1-3-13(4-2-12)18(24)25/h5-9,12-13H,1-4,11H2,(H,24,25)(H2,21,22,23).
What are the key properties of 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid?
4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71520898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).