2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine

C23H20F3N5OS — CID 159278020

IUPAC2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine
SMILESCCSc1nc(N)cc(Oc2ccc(C3=NN=C(Cc4cccc(C(F)(F)F)c4)C3)cc2)n1
InChIInChI=1S/C23H20F3N5OS/c1-2-33-22-28-20(27)13-21(29-22)32-18-8-6-15(7-9-18)19-12-17(30-31-19)11-14-4-3-5-16(10-14)23(24,25)26/h3-10,13H,2,11-12H2,1H3,(H2,27,28,29)
InChIKeyMACQYSLTXHKYNI-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.77
Rot. Bonds7

About 2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine

2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine (PubChem CID 159278020) has the molecular formula C23H20F3N5OS and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine
PubChem CID159278020
Molecular FormulaC23H20F3N5OS
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine
SMILESCCSc1nc(N)cc(Oc2ccc(C3=NN=C(Cc4cccc(C(F)(F)F)c4)C3)cc2)n1
InChIInChI=1S/C23H20F3N5OS/c1-2-33-22-28-20(27)13-21(29-22)32-18-8-6-15(7-9-18)19-12-17(30-31-19)11-14-4-3-5-16(10-14)23(24,25)26/h3-10,13H,2,11-12H2,1H3,(H2,27,28,29)
InChIKeyMACQYSLTXHKYNI-UHFFFAOYSA-N
XLogP5.77
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-tert-butylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine
CID 159278021
4-methyl-6-phenoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46034104
4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033636
4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033346
2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033819
4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46034103
4-methyl-6-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine
CID 14724234
6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine
CID 80862473
[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]methanol
CID 80872360
2-ethyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 80939664
4-(4-fluorophenoxy)-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 18356785
4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenoxy]pyrimidine
CID 152556619

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine?
The IUPAC name of 2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine (CID 159278020) is 2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine.
What is the SMILES notation for 2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine?
The canonical SMILES for 2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine is CCSc1nc(N)cc(Oc2ccc(C3=NN=C(Cc4cccc(C(F)(F)F)c4)C3)cc2)n1.
What is the InChIKey of 2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine?
The InChIKey is MACQYSLTXHKYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5OS/c1-2-33-22-28-20(27)13-21(29-22)32-18-8-6-15(7-9-18)19-12-17(30-31-19)11-14-4-3-5-16(10-14)23(24,25)26/h3-10,13H,2,11-12H2,1H3,(H2,27,28,29).
What are the key properties of 2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine?
2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine has a molecular weight of 471.51 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[4-[5-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrazol-3-yl]phenoxy]pyrimidin-4-amine is sourced from PubChem (CID 159278020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).