1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone

C24H25FN4O3 — CID 93296566

IUPAC1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
SMILESC[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)COCc1ccccc1
InChIInChI=1S/C24H25FN4O3/c1-18-14-28(10-11-29(18)24(30)16-31-15-19-6-3-2-4-7-19)22-13-23(27-17-26-22)32-21-9-5-8-20(25)12-21/h2-9,12-13,17-18H,10-11,14-16H2,1H3/t18-/m0/s1
InChIKeyZPOFYRGOCIQOPK-SFHVURJKSA-N
MW436.49 g/mol
LogP3.66
Rot. Bonds7

About 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone

1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 93296566) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
PubChem CID93296566
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
SMILESC[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)COCc1ccccc1
InChIInChI=1S/C24H25FN4O3/c1-18-14-28(10-11-29(18)24(30)16-31-15-19-6-3-2-4-7-19)22-13-23(27-17-26-22)32-21-9-5-8-20(25)12-21/h2-9,12-13,17-18H,10-11,14-16H2,1H3/t18-/m0/s1
InChIKeyZPOFYRGOCIQOPK-SFHVURJKSA-N
XLogP3.66
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296990
1-[(2R)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296736
1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296747
1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296671
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]-3,3-dimethylbutan-1-one
CID 93296494
3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296835
N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 83282349
1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 83287924
1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 83281254
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 83281247
1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 93296532

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone (CID 93296566) is 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone is C[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)COCc1ccccc1.
What is the InChIKey of 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is ZPOFYRGOCIQOPK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-18-14-28(10-11-29(18)24(30)16-31-15-19-6-3-2-4-7-19)22-13-23(27-17-26-22)32-21-9-5-8-20(25)12-21/h2-9,12-13,17-18H,10-11,14-16H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 436.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 93296566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).