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

C19H21Cl2FN4O2 — CID 83279848

IUPAC3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1
InChIInChI=1S/C19H21Cl2FN4O2/c1-19(2,11-20)18(27)26-7-5-25(6-8-26)16-10-17(24-12-23-16)28-15-4-3-13(21)9-14(15)22/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyAHMAJEFCXBORBY-UHFFFAOYSA-N
MW427.31 g/mol
LogP3.97
Rot. Bonds5

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

3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 83279848) has the molecular formula C19H21Cl2FN4O2 and a molecular weight of 427.31 g/mol. Its IUPAC name is 3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID83279848
Molecular FormulaC19H21Cl2FN4O2
Molecular Weight427.31 g/mol
Exact Mass426.10
IUPAC Name3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1
InChIInChI=1S/C19H21Cl2FN4O2/c1-19(2,11-20)18(27)26-7-5-25(6-8-26)16-10-17(24-12-23-16)28-15-4-3-13(21)9-14(15)22/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyAHMAJEFCXBORBY-UHFFFAOYSA-N
XLogP3.97
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 53.97
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-[4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 83279849
1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one
CID 83281711
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 83285223
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 83290449
4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine
CID 42807406
3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296445
1-[(2R)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93340816
4-(4-chloro-2-fluorophenoxy)-6-piperazin-1-ylpyrimidine
CID 24716244
3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108759625
1-[(2S)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93340818
3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 108568491
3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296658

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 83279848) is 3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(CCl)C(=O)N1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1.
What is the InChIKey of 3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is AHMAJEFCXBORBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FN4O2/c1-19(2,11-20)18(27)26-7-5-25(6-8-26)16-10-17(24-12-23-16)28-15-4-3-13(21)9-14(15)22/h3-4,9-10,12H,5-8,11H2,1-2H3.
What are the key properties of 3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 427.31 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 83279848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).