2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide

C23H22Cl2F2N4O3S — CID 143652168

IUPAC2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide
SMILESCCS(=O)NC(=O)C(F)(F)c1cccc(-c2cc(NCCc3ccc(Cl)cc3Cl)nc(OC)n2)c1
InChIInChI=1S/C23H22Cl2F2N4O3S/c1-3-35(33)31-21(32)23(26,27)16-6-4-5-15(11-16)19-13-20(30-22(29-19)34-2)28-10-9-14-7-8-17(24)12-18(14)25/h4-8,11-13H,3,9-10H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyUUQWMGANQBOSRH-UHFFFAOYSA-N
MW543.42 g/mol
LogP5.01
Rot. Bonds10

About 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide

2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide (PubChem CID 143652168) has the molecular formula C23H22Cl2F2N4O3S and a molecular weight of 543.42 g/mol. Its IUPAC name is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide
PubChem CID143652168
Molecular FormulaC23H22Cl2F2N4O3S
Molecular Weight543.42 g/mol
Exact Mass542.08
IUPAC Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide
SMILESCCS(=O)NC(=O)C(F)(F)c1cccc(-c2cc(NCCc3ccc(Cl)cc3Cl)nc(OC)n2)c1
InChIInChI=1S/C23H22Cl2F2N4O3S/c1-3-35(33)31-21(32)23(26,27)16-6-4-5-15(11-16)19-13-20(30-22(29-19)34-2)28-10-9-14-7-8-17(24)12-18(14)25/h4-8,11-13H,3,9-10H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyUUQWMGANQBOSRH-UHFFFAOYSA-N
XLogP5.01
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.42
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide?
The IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide (CID 143652168) is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide.
What is the SMILES notation for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide?
The canonical SMILES for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide is CCS(=O)NC(=O)C(F)(F)c1cccc(-c2cc(NCCc3ccc(Cl)cc3Cl)nc(OC)n2)c1.
What is the InChIKey of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide?
The InChIKey is UUQWMGANQBOSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F2N4O3S/c1-3-35(33)31-21(32)23(26,27)16-6-4-5-15(11-16)19-13-20(30-22(29-19)34-2)28-10-9-14-7-8-17(24)12-18(14)25/h4-8,11-13H,3,9-10H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide?
2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide has a molecular weight of 543.42 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide is sourced from PubChem (CID 143652168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).