3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

C20H24ClFN4O2 — CID 93296445

IUPAC3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESC[C@H]1CN(c2cc(Oc3ccccc3F)ncn2)CCN1C(=O)C(C)(C)CCl
InChIInChI=1S/C20H24ClFN4O2/c1-14-11-25(8-9-26(14)19(27)20(2,3)12-21)17-10-18(24-13-23-17)28-16-7-5-4-6-15(16)22/h4-7,10,13-14H,8-9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyYGKDYGCFPGPBCM-AWEZNQCLSA-N
MW406.89 g/mol
LogP3.71
Rot. Bonds5

About 3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 93296445) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is 3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID93296445
Molecular FormulaC20H24ClFN4O2
Molecular Weight406.89 g/mol
Exact Mass406.16
IUPAC Name3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESC[C@H]1CN(c2cc(Oc3ccccc3F)ncn2)CCN1C(=O)C(C)(C)CCl
InChIInChI=1S/C20H24ClFN4O2/c1-14-11-25(8-9-26(14)19(27)20(2,3)12-21)17-10-18(24-13-23-17)28-16-7-5-4-6-15(16)22/h4-7,10,13-14H,8-9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyYGKDYGCFPGPBCM-AWEZNQCLSA-N
XLogP3.71
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296658
1-[(2R)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296512
[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93296936
1-[(2R)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296736
(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 83281287
1-[(2S)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93340818
1-[(2R)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93340816
1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 83283868
3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 83279848
1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296990
1-[(2R)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296568
(2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 98754852

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (CID 93296445) is 3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is C[C@H]1CN(c2cc(Oc3ccccc3F)ncn2)CCN1C(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YGKDYGCFPGPBCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24ClFN4O2/c1-14-11-25(8-9-26(14)19(27)20(2,3)12-21)17-10-18(24-13-23-17)28-16-7-5-4-6-15(16)22/h4-7,10,13-14H,8-9,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 406.89 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 93296445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).