ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate

C28H28N4O3 — CID 141092456

IUPACethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N)cc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1
InChIInChI=1S/C28H28N4O3/c1-2-34-28(33)26(16-20-8-12-23(29)13-9-20)32-27-17-25(30-19-31-27)22-10-14-24(15-11-22)35-18-21-6-4-3-5-7-21/h3-15,17,19,26H,2,16,18,29H2,1H3,(H,30,31,32)/t26-/m0/s1
InChIKeyXDQUWHZBMRWSEV-SANMLTNESA-N
MW468.56 g/mol
LogP4.89
Rot. Bonds10

About ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate

ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate (PubChem CID 141092456) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate
PubChem CID141092456
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Nameethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N)cc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1
InChIInChI=1S/C28H28N4O3/c1-2-34-28(33)26(16-20-8-12-23(29)13-9-20)32-27-17-25(30-19-31-27)22-10-14-24(15-11-22)35-18-21-6-4-3-5-7-21/h3-15,17,19,26H,2,16,18,29H2,1H3,(H,30,31,32)/t26-/m0/s1
InChIKeyXDQUWHZBMRWSEV-SANMLTNESA-N
XLogP4.89
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629209
2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid
CID 142893994
3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
CID 142461565
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
(Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate
CID 142893965
methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 86604686
3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629225
ethyl (2R)-2-amino-3-[3-(4-phenylmethoxyphenyl)phenyl]propanoate
CID 154815424
methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 58629255
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 157342760

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate (CID 141092456) is ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate is CCOC(=O)[C@H](Cc1ccc(N)cc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1.
What is the InChIKey of ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate?
The InChIKey is XDQUWHZBMRWSEV-SANMLTNESA-N. The full InChI is InChI=1S/C28H28N4O3/c1-2-34-28(33)26(16-20-8-12-23(29)13-9-20)32-27-17-25(30-19-31-27)22-10-14-24(15-11-22)35-18-21-6-4-3-5-7-21/h3-15,17,19,26H,2,16,18,29H2,1H3,(H,30,31,32)/t26-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate?
ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate has a molecular weight of 468.56 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 141092456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).