4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine

C16H18ClFN4O3S — CID 42807406

IUPAC4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine
SMILESCCS(=O)(=O)N1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1
InChIInChI=1S/C16H18ClFN4O3S/c1-2-26(23,24)22-7-5-21(6-8-22)15-10-16(20-11-19-15)25-14-4-3-12(17)9-13(14)18/h3-4,9-11H,2,5-8H2,1H3
InChIKeyPGBIRDRTRGDEEZ-UHFFFAOYSA-N
MW400.86 g/mol
LogP2.53
Rot. Bonds5

About 4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine

4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 42807406) has the molecular formula C16H18ClFN4O3S and a molecular weight of 400.86 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID42807406
Molecular FormulaC16H18ClFN4O3S
Molecular Weight400.86 g/mol
Exact Mass400.08
IUPAC Name4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine
SMILESCCS(=O)(=O)N1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1
InChIInChI=1S/C16H18ClFN4O3S/c1-2-26(23,24)22-7-5-21(6-8-22)15-10-16(20-11-19-15)25-14-4-3-12(17)9-13(14)18/h3-4,9-11H,2,5-8H2,1H3
InChIKeyPGBIRDRTRGDEEZ-UHFFFAOYSA-N
XLogP2.53
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[(2R)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93340816
3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 83279848
[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
1-[(2S)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93340818
4-(4-ethylsulfonylpiperazin-1-yl)-6-(4-fluorophenyl)pyrimidine
CID 53006604
4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine
CID 53071567
1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane
CID 83289257
4-(2-fluorophenoxy)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 24715570
(E)-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42872739

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine (CID 42807406) is 4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine is CCS(=O)(=O)N1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1.
What is the InChIKey of 4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is PGBIRDRTRGDEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O3S/c1-2-26(23,24)22-7-5-21(6-8-22)15-10-16(20-11-19-15)25-14-4-3-12(17)9-13(14)18/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of 4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine?
4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 400.86 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 42807406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).