N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide

C21H20ClF3N4O2S — CID 155471230

IUPACN-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide
SMILESCCc1ncnc(N(CCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)S(C)=O)c1Cl
InChIInChI=1S/C21H20ClF3N4O2S/c1-3-17-19(22)20(28-13-27-17)29(32(2)30)11-10-14-4-7-16(8-5-14)31-18-9-6-15(12-26-18)21(23,24)25/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeySRCIYMSDCBLRTK-UHFFFAOYSA-N
MW484.93 g/mol
LogP5.24
Rot. Bonds8

About N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide

N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide (PubChem CID 155471230) has the molecular formula C21H20ClF3N4O2S and a molecular weight of 484.93 g/mol. Its IUPAC name is N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide.

Molecular Properties

Compound NameN-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide
PubChem CID155471230
Molecular FormulaC21H20ClF3N4O2S
Molecular Weight484.93 g/mol
Exact Mass484.09
IUPAC NameN-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide
SMILESCCc1ncnc(N(CCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)S(C)=O)c1Cl
InChIInChI=1S/C21H20ClF3N4O2S/c1-3-17-19(22)20(28-13-27-17)29(32(2)30)11-10-14-4-7-16(8-5-14)31-18-9-6-15(12-26-18)21(23,24)25/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeySRCIYMSDCBLRTK-UHFFFAOYSA-N
XLogP5.24
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.93
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131349
N-(3-chloro-2-ethyl-4-pyridinyl)-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanamide
CID 68686216
5,6-dichloro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131355
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 144699931
5-chloro-6-ethyl-N-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]pyrimidin-4-amine
CID 175798753
5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 123467710
methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate
CID 118344918
5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine
CID 90131212
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
5-chloro-6-(trifluoromethyl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine;4,5-dichloro-6-(trifluoromethyl)pyrimidine;2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanamine
CID 158592691
2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile
CID 122698282
5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine
CID 162513970

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide?
The IUPAC name of N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide (CID 155471230) is N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide.
What is the SMILES notation for N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide?
The canonical SMILES for N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide is CCc1ncnc(N(CCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)S(C)=O)c1Cl.
What is the InChIKey of N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide?
The InChIKey is SRCIYMSDCBLRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2S/c1-3-17-19(22)20(28-13-27-17)29(32(2)30)11-10-14-4-7-16(8-5-14)31-18-9-6-15(12-26-18)21(23,24)25/h4-9,12-13H,3,10-11H2,1-2H3.
What are the key properties of N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide?
N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide has a molecular weight of 484.93 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide is sourced from PubChem (CID 155471230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).