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

C20H22N4O3 — CID 71520897

IUPACmethyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(COc2ccc(-c3ccnc(N)n3)cc2C#N)CC1
InChIInChI=1S/C20H22N4O3/c1-26-19(25)14-4-2-13(3-5-14)12-27-18-7-6-15(10-16(18)11-21)17-8-9-23-20(22)24-17/h6-10,13-14H,2-5,12H2,1H3,(H2,22,23,24)
InChIKeyPPUDHYQDLPHBFK-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.96
Rot. Bonds5

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

methyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 71520897) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate
PubChem CID71520897
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namemethyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(COc2ccc(-c3ccnc(N)n3)cc2C#N)CC1
InChIInChI=1S/C20H22N4O3/c1-26-19(25)14-4-2-13(3-5-14)12-27-18-7-6-15(10-16(18)11-21)17-8-9-23-20(22)24-17/h6-10,13-14H,2-5,12H2,1H3,(H2,22,23,24)
InChIKeyPPUDHYQDLPHBFK-UHFFFAOYSA-N
XLogP2.96
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate (CID 71520897) is methyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(COc2ccc(-c3ccnc(N)n3)cc2C#N)CC1.
What is the InChIKey of methyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate?
The InChIKey is PPUDHYQDLPHBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-26-19(25)14-4-2-13(3-5-14)12-27-18-7-6-15(10-16(18)11-21)17-8-9-23-20(22)24-17/h6-10,13-14H,2-5,12H2,1H3,(H2,22,23,24).
What are the key properties of methyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate?
methyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 71520897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).