[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate

C23H29N5O4 — CID 55539633

IUPAC[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
SMILESCC(OC(=O)c1cccc(NC(=O)C(C)(C)C)c1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H29N5O4/c1-16(19(29)27-11-13-28(14-12-27)22-24-9-6-10-25-22)32-20(30)17-7-5-8-18(15-17)26-21(31)23(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,31)
InChIKeyIOXSOSSJVBBAMH-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.36
Rot. Bonds5

About [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate (PubChem CID 55539633) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
PubChem CID55539633
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
SMILESCC(OC(=O)c1cccc(NC(=O)C(C)(C)C)c1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H29N5O4/c1-16(19(29)27-11-13-28(14-12-27)22-24-9-6-10-25-22)32-20(30)17-7-5-8-18(15-17)26-21(31)23(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,31)
InChIKeyIOXSOSSJVBBAMH-UHFFFAOYSA-N
XLogP2.36
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate with MolForge

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Related Compounds

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55539994
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate
CID 55525226
[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate
CID 30580321
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55541420
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55540072
[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-aminopyrazine-2-carboxylate
CID 30257912
2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108965646
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55541712
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888808
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55523322
3-(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 17197425
N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108965652

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate?
The IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate (CID 55539633) is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate.
What is the SMILES notation for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate?
The canonical SMILES for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate is CC(OC(=O)c1cccc(NC(=O)C(C)(C)C)c1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate?
The InChIKey is IOXSOSSJVBBAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-16(19(29)27-11-13-28(14-12-27)22-24-9-6-10-25-22)32-20(30)17-7-5-8-18(15-17)26-21(31)23(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,31).
What are the key properties of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate?
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate has a molecular weight of 439.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate is sourced from PubChem (CID 55539633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).