propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C26H28FN3O4 — CID 11155528

IUPACpropan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2ccc(-c3ccccc3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C26H28FN3O4/c1-17(2)32-26(31)30-13-11-21(12-14-30)33-24-18(3)25(29-16-28-24)34-23-10-9-20(15-22(23)27)19-7-5-4-6-8-19/h4-10,15-17,21H,11-14H2,1-3H3
InChIKeyBARIXIFGYSGJMN-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.77
Rot. Bonds6

About propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11155528) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11155528
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Namepropan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2ccc(-c3ccccc3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C26H28FN3O4/c1-17(2)32-26(31)30-13-11-21(12-14-30)33-24-18(3)25(29-16-28-24)34-23-10-9-20(15-22(23)27)19-7-5-4-6-8-19/h4-10,15-17,21H,11-14H2,1-3H3
InChIKeyBARIXIFGYSGJMN-UHFFFAOYSA-N
XLogP5.77
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)-4-fluoropiperidin-1-yl)prop-2-en-1-one
CID 86721856
benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 56960791
ethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 56960792
(1-Methylcyclopropyl) 9-[5-fluoro-6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 68036918
1-(4-(((6-Amino-5-(4-(3-fluorophenoxy)phenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-en-1-one
CID 86721755
benzyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 87223807
US9580449, Example A80
CID 89285825
benzyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 118249777
Tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 70688972
Propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71546701
methyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 56960789
1-(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)ethanone
CID 71092932

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11155528) is propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Oc2ccc(-c3ccccc3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is BARIXIFGYSGJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-17(2)32-26(31)30-13-11-21(12-14-30)33-24-18(3)25(29-16-28-24)34-23-10-9-20(15-22(23)27)19-7-5-4-6-8-19/h4-10,15-17,21H,11-14H2,1-3H3.
What are the key properties of propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11155528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).