1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone

C24H24F2N4O3 — CID 93296990

IUPAC1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
SMILESC[C@@H]1CN(c2cc(Oc3ccc(F)cc3F)ncn2)CCN1C(=O)COCc1ccccc1
InChIInChI=1S/C24H24F2N4O3/c1-17-13-29(9-10-30(17)24(31)15-32-14-18-5-3-2-4-6-18)22-12-23(28-16-27-22)33-21-8-7-19(25)11-20(21)26/h2-8,11-12,16-17H,9-10,13-15H2,1H3/t17-/m1/s1
InChIKeyTVTKYNUDJINCQT-QGZVFWFLSA-N
MW454.48 g/mol
LogP3.80
Rot. Bonds7

About 1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone

1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 93296990) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
PubChem CID93296990
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
SMILESC[C@@H]1CN(c2cc(Oc3ccc(F)cc3F)ncn2)CCN1C(=O)COCc1ccccc1
InChIInChI=1S/C24H24F2N4O3/c1-17-13-29(9-10-30(17)24(31)15-32-14-18-5-3-2-4-6-18)22-12-23(28-16-27-22)33-21-8-7-19(25)11-20(21)26/h2-8,11-12,16-17H,9-10,13-15H2,1H3/t17-/m1/s1
InChIKeyTVTKYNUDJINCQT-QGZVFWFLSA-N
XLogP3.80
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone with MolForge

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Related Compounds

1-[(2R)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296736
1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93340696
1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296566
1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296747
1-[(2S)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93340818
1-[(2R)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296512
1-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 83289350
1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 83283868
1-[(2R)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93340816
(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93292146
[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93296936
(E)-1-[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 83276006

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone (CID 93296990) is 1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone is C[C@@H]1CN(c2cc(Oc3ccc(F)cc3F)ncn2)CCN1C(=O)COCc1ccccc1.
What is the InChIKey of 1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is TVTKYNUDJINCQT-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-17-13-29(9-10-30(17)24(31)15-32-14-18-5-3-2-4-6-18)22-12-23(28-16-27-22)33-21-8-7-19(25)11-20(21)26/h2-8,11-12,16-17H,9-10,13-15H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 454.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 93296990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).