tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate

C23H31N5O4 — CID 90997982

IUPACtert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(Cc1ccc(O)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H31N5O4/c1-23(2,3)32-20(30)16-26-19(15-17-5-7-18(29)8-6-17)21(31)27-11-13-28(14-12-27)22-24-9-4-10-25-22/h4-10,19,26,29H,11-16H2,1-3H3
InChIKeyNLRZKEZOZRFUKW-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.37
Rot. Bonds7

About tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate

tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate (PubChem CID 90997982) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate
PubChem CID90997982
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Nametert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(Cc1ccc(O)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H31N5O4/c1-23(2,3)32-20(30)16-26-19(15-17-5-7-18(29)8-6-17)21(31)27-11-13-28(14-12-27)22-24-9-4-10-25-22/h4-10,19,26,29H,11-16H2,1-3H3
InChIKeyNLRZKEZOZRFUKW-UHFFFAOYSA-N
XLogP1.37
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
CID 57169179
tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate
CID 90981441
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602
tert-butyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate
CID 115580851
tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide
CID 119146782
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
tert-butyl 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetate
CID 54546036
tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 20811681
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 51217256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate (CID 90997982) is tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate is CC(C)(C)OC(=O)CNC(Cc1ccc(O)cc1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate?
The InChIKey is NLRZKEZOZRFUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-23(2,3)32-20(30)16-26-19(15-17-5-7-18(29)8-6-17)21(31)27-11-13-28(14-12-27)22-24-9-4-10-25-22/h4-10,19,26,29H,11-16H2,1-3H3.
What are the key properties of tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate?
tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate has a molecular weight of 441.53 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate is sourced from PubChem (CID 90997982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).