4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide

C22H29N5O2 — CID 2477746

IUPAC4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-22(2,3)18-7-5-17(6-8-18)20(29)23-12-9-19(28)26-13-15-27(16-14-26)21-24-10-4-11-25-21/h4-8,10-11H,9,12-16H2,1-3H3,(H,23,29)
InChIKeyYJMFEOIOKJIFLJ-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.24
Rot. Bonds5

About 4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide

4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide (PubChem CID 2477746) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
PubChem CID2477746
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-22(2,3)18-7-5-17(6-8-18)20(29)23-12-9-19(28)26-13-15-27(16-14-26)21-24-10-4-11-25-21/h4-8,10-11H,9,12-16H2,1-3H3,(H,23,29)
InChIKeyYJMFEOIOKJIFLJ-UHFFFAOYSA-N
XLogP2.24
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide (CID 2477746) is 4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
The InChIKey is YJMFEOIOKJIFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-22(2,3)18-7-5-17(6-8-18)20(29)23-12-9-19(28)26-13-15-27(16-14-26)21-24-10-4-11-25-21/h4-8,10-11H,9,12-16H2,1-3H3,(H,23,29).
What are the key properties of 4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide has a molecular weight of 395.51 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 2477746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).