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

C22H20ClFN4O3 — CID 83285223

IUPAC[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(Oc4ccc(Cl)cc4F)ncn3)CC2)cc1
InChIInChI=1S/C22H20ClFN4O3/c1-30-17-5-2-15(3-6-17)22(29)28-10-8-27(9-11-28)20-13-21(26-14-25-20)31-19-7-4-16(23)12-18(19)24/h2-7,12-14H,8-11H2,1H3
InChIKeyQDNYBLWFBGRZHE-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.03
Rot. Bonds5

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

[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 83285223) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID83285223
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(Oc4ccc(Cl)cc4F)ncn3)CC2)cc1
InChIInChI=1S/C22H20ClFN4O3/c1-30-17-5-2-15(3-6-17)22(29)28-10-8-27(9-11-28)20-13-21(26-14-25-20)31-19-7-4-16(23)12-18(19)24/h2-7,12-14H,8-11H2,1H3
InChIKeyQDNYBLWFBGRZHE-UHFFFAOYSA-N
XLogP4.03
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 83290449
1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one
CID 83281711
3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 83279848
4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine
CID 42807406
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38322173
4-(4-chloro-2-fluorophenoxy)-6-piperazin-1-ylpyrimidine
CID 24716244
(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343513
(3-fluoro-4-methoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 75528106
[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
(2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287006
(4-chlorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91892346

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 83285223) is [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3cc(Oc4ccc(Cl)cc4F)ncn3)CC2)cc1.
What is the InChIKey of [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is QDNYBLWFBGRZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-30-17-5-2-15(3-6-17)22(29)28-10-8-27(9-11-28)20-13-21(26-14-25-20)31-19-7-4-16(23)12-18(19)24/h2-7,12-14H,8-11H2,1H3.
What are the key properties of [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 442.88 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 83285223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).