2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine

C26H26ClN3O5S — CID 69313927

IUPAC2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1cc(-c2oc(-c3ccc(OCCN(C)C)cc3)cc2-c2ccnc(S(C)(=O)=O)n2)ccc1Cl
InChIInChI=1S/C26H26ClN3O5S/c1-30(2)13-14-34-19-8-5-17(6-9-19)23-16-20(22-11-12-28-26(29-22)36(4,31)32)25(35-23)18-7-10-21(27)24(15-18)33-3/h5-12,15-16H,13-14H2,1-4H3
InChIKeyLIHVSIDBWHKPNG-UHFFFAOYSA-N
MW528.03 g/mol
LogP5.08
Rot. Bonds9

About 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine

2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 69313927) has the molecular formula C26H26ClN3O5S and a molecular weight of 528.03 g/mol. Its IUPAC name is 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID69313927
Molecular FormulaC26H26ClN3O5S
Molecular Weight528.03 g/mol
Exact Mass527.13
IUPAC Name2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1cc(-c2oc(-c3ccc(OCCN(C)C)cc3)cc2-c2ccnc(S(C)(=O)=O)n2)ccc1Cl
InChIInChI=1S/C26H26ClN3O5S/c1-30(2)13-14-34-19-8-5-17(6-9-19)23-16-20(22-11-12-28-26(29-22)36(4,31)32)25(35-23)18-7-10-21(27)24(15-18)33-3/h5-12,15-16H,13-14H2,1-4H3
InChIKeyLIHVSIDBWHKPNG-UHFFFAOYSA-N
XLogP5.08
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine (CID 69313927) is 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine is COc1cc(-c2oc(-c3ccc(OCCN(C)C)cc3)cc2-c2ccnc(S(C)(=O)=O)n2)ccc1Cl.
What is the InChIKey of 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is LIHVSIDBWHKPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5S/c1-30(2)13-14-34-19-8-5-17(6-9-19)23-16-20(22-11-12-28-26(29-22)36(4,31)32)25(35-23)18-7-10-21(27)24(15-18)33-3/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine?
2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 528.03 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfonylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 69313927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).