[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone

C21H17Cl2FN4O2 — CID 83290449

IUPAC[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1
InChIInChI=1S/C21H17Cl2FN4O2/c22-15-3-1-2-14(10-15)21(29)28-8-6-27(7-9-28)19-12-20(26-13-25-19)30-18-5-4-16(23)11-17(18)24/h1-5,10-13H,6-9H2
InChIKeyUHNGOUGQGHQTHG-UHFFFAOYSA-N
MW447.30 g/mol
LogP4.68
Rot. Bonds4

About [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone

[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 83290449) has the molecular formula C21H17Cl2FN4O2 and a molecular weight of 447.30 g/mol. Its IUPAC name is [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
PubChem CID83290449
Molecular FormulaC21H17Cl2FN4O2
Molecular Weight447.30 g/mol
Exact Mass446.07
IUPAC Name[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1
InChIInChI=1S/C21H17Cl2FN4O2/c22-15-3-1-2-14(10-15)21(29)28-8-6-27(7-9-28)19-12-20(26-13-25-19)30-18-5-4-16(23)11-17(18)24/h1-5,10-13H,6-9H2
InChIKeyUHNGOUGQGHQTHG-UHFFFAOYSA-N
XLogP4.68
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 83285223
3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 83279848
1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one
CID 83281711
4-(4-chloro-2-fluorophenoxy)-6-piperazin-1-ylpyrimidine
CID 24716244
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 83290001
4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine
CID 42807406
(2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287006
(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93296822
(3-chlorophenyl)-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840767
[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 46167746
1-[(2R)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93340816
(3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 83286902

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone (CID 83290449) is [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone is O=C(c1cccc(Cl)c1)N1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1.
What is the InChIKey of [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is UHNGOUGQGHQTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O2/c22-15-3-1-2-14(10-15)21(29)28-8-6-27(7-9-28)19-12-20(26-13-25-19)30-18-5-4-16(23)11-17(18)24/h1-5,10-13H,6-9H2.
What are the key properties of [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone?
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 447.30 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 83290449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).