4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide

C21H26FN5O3 — CID 56654151

IUPAC4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCC(C)COc1cc(N2CCN(C(=O)CNC(=O)c3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C21H26FN5O3/c1-15(2)13-30-19-11-18(24-14-25-19)26-7-9-27(10-8-26)20(28)12-23-21(29)16-3-5-17(22)6-4-16/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,23,29)
InChIKeyRHFDKMSJLZOBJX-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.73
Rot. Bonds7

About 4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide

4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 56654151) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide
PubChem CID56654151
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCC(C)COc1cc(N2CCN(C(=O)CNC(=O)c3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C21H26FN5O3/c1-15(2)13-30-19-11-18(24-14-25-19)26-7-9-27(10-8-26)20(28)12-23-21(29)16-3-5-17(22)6-4-16/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,23,29)
InChIKeyRHFDKMSJLZOBJX-UHFFFAOYSA-N
XLogP1.73
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide (CID 56654151) is 4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide is CC(C)COc1cc(N2CCN(C(=O)CNC(=O)c3ccc(F)cc3)CC2)ncn1.
What is the InChIKey of 4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is RHFDKMSJLZOBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-15(2)13-30-19-11-18(24-14-25-19)26-7-9-27(10-8-26)20(28)12-23-21(29)16-3-5-17(22)6-4-16/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,23,29).
What are the key properties of 4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide?
4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 415.47 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 56654151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).