ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate

C39H40N4O5 — CID 59493239

IUPACethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate
SMILESCCOC(=O)C(C)(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)nc(Oc3ccccc3)n2)cc1)Oc1ccccc1
InChIInChI=1S/C39H40N4O5/c1-3-45-37(44)39(2,48-34-17-11-6-12-18-34)28-30-19-21-33(22-20-30)46-36-27-35(40-38(41-36)47-32-15-9-5-10-16-32)43-25-23-42(24-26-43)29-31-13-7-4-8-14-31/h4-22,27H,3,23-26,28-29H2,1-2H3
InChIKeyCRZHMZHWMSIIQP-UHFFFAOYSA-N
MW644.77 g/mol
LogP7.33
Rot. Bonds13

About ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate

ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate (PubChem CID 59493239) has the molecular formula C39H40N4O5 and a molecular weight of 644.77 g/mol. Its IUPAC name is ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate
PubChem CID59493239
Molecular FormulaC39H40N4O5
Molecular Weight644.77 g/mol
Exact Mass644.30
IUPAC Nameethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate
SMILESCCOC(=O)C(C)(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)nc(Oc3ccccc3)n2)cc1)Oc1ccccc1
InChIInChI=1S/C39H40N4O5/c1-3-45-37(44)39(2,48-34-17-11-6-12-18-34)28-30-19-21-33(22-20-30)46-36-27-35(40-38(41-36)47-32-15-9-5-10-16-32)43-25-23-42(24-26-43)29-31-13-7-4-8-14-31/h4-22,27H,3,23-26,28-29H2,1-2H3
InChIKeyCRZHMZHWMSIIQP-UHFFFAOYSA-N
XLogP7.33
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate with MolForge

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Related Compounds

3-[4-[2-amino-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 59493248
3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 42613014
3-[4-[2-amino-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 25261937
3-[4-[2-amino-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 59493245
3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 42613897
3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 67542039
3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 141321732
ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate
CID 10549831
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
3-(4-ethylphenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10714560
6-(4-benzylpiperazin-1-yl)-N-tert-butyl-2-methylpyrimidine-4-carboxamide
CID 109372587
3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122332633

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate?
The IUPAC name of ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate (CID 59493239) is ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate.
What is the SMILES notation for ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate?
The canonical SMILES for ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate is CCOC(=O)C(C)(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)nc(Oc3ccccc3)n2)cc1)Oc1ccccc1.
What is the InChIKey of ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate?
The InChIKey is CRZHMZHWMSIIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O5/c1-3-45-37(44)39(2,48-34-17-11-6-12-18-34)28-30-19-21-33(22-20-30)46-36-27-35(40-38(41-36)47-32-15-9-5-10-16-32)43-25-23-42(24-26-43)29-31-13-7-4-8-14-31/h4-22,27H,3,23-26,28-29H2,1-2H3.
What are the key properties of ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate?
ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate has a molecular weight of 644.77 g/mol, XLogP of 7.33, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate is sourced from PubChem (CID 59493239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).