4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine

C25H28ClFN2O4S — CID 159613258

IUPAC4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine
SMILESCCCOc1c(F)cc(C(C)(C)c2ccc(OCc3ccnc(CS(C)(=O)=O)n3)cc2)cc1Cl
InChIInChI=1S/C25H28ClFN2O4S/c1-5-12-32-24-21(26)13-18(14-22(24)27)25(2,3)17-6-8-20(9-7-17)33-15-19-10-11-28-23(29-19)16-34(4,30)31/h6-11,13-14H,5,12,15-16H2,1-4H3
InChIKeyFDLKEDFUGHSVSG-UHFFFAOYSA-N
MW507.03 g/mol
LogP5.51
Rot. Bonds10

About 4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine

4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine (PubChem CID 159613258) has the molecular formula C25H28ClFN2O4S and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine.

Molecular Properties

Compound Name4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine
PubChem CID159613258
Molecular FormulaC25H28ClFN2O4S
Molecular Weight507.03 g/mol
Exact Mass506.14
IUPAC Name4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine
SMILESCCCOc1c(F)cc(C(C)(C)c2ccc(OCc3ccnc(CS(C)(=O)=O)n3)cc2)cc1Cl
InChIInChI=1S/C25H28ClFN2O4S/c1-5-12-32-24-21(26)13-18(14-22(24)27)25(2,3)17-6-8-20(9-7-17)33-15-19-10-11-28-23(29-19)16-34(4,30)31/h6-11,13-14H,5,12,15-16H2,1-4H3
InChIKeyFDLKEDFUGHSVSG-UHFFFAOYSA-N
XLogP5.51
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine?
The IUPAC name of 4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine (CID 159613258) is 4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine.
What is the SMILES notation for 4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine?
The canonical SMILES for 4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine is CCCOc1c(F)cc(C(C)(C)c2ccc(OCc3ccnc(CS(C)(=O)=O)n3)cc2)cc1Cl.
What is the InChIKey of 4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine?
The InChIKey is FDLKEDFUGHSVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O4S/c1-5-12-32-24-21(26)13-18(14-22(24)27)25(2,3)17-6-8-20(9-7-17)33-15-19-10-11-28-23(29-19)16-34(4,30)31/h6-11,13-14H,5,12,15-16H2,1-4H3.
What are the key properties of 4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine?
4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine has a molecular weight of 507.03 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(3-chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine is sourced from PubChem (CID 159613258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).