2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol

C21H19ClF3N3O — CID 118037155

IUPAC2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol
SMILESCCc1cc(Nc2ccc(C(CO)C(F)(F)F)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H19ClF3N3O/c1-2-16-11-19(28-20(27-16)14-4-3-5-15(22)10-14)26-17-8-6-13(7-9-17)18(12-29)21(23,24)25/h3-11,18,29H,2,12H2,1H3,(H,26,27,28)
InChIKeyHUYAODGKALMCCK-UHFFFAOYSA-N
MW421.85 g/mol
LogP5.74
Rot. Bonds6

About 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol

2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol (PubChem CID 118037155) has the molecular formula C21H19ClF3N3O and a molecular weight of 421.85 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol
PubChem CID118037155
Molecular FormulaC21H19ClF3N3O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC Name2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol
SMILESCCc1cc(Nc2ccc(C(CO)C(F)(F)F)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H19ClF3N3O/c1-2-16-11-19(28-20(27-16)14-4-3-5-15(22)10-14)26-17-8-6-13(7-9-17)18(12-29)21(23,24)25/h3-11,18,29H,2,12H2,1H3,(H,26,27,28)
InChIKeyHUYAODGKALMCCK-UHFFFAOYSA-N
XLogP5.74
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.85
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol with MolForge

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Related Compounds

2-(4-{[4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol
CID 74221301
3-(4-((4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl)amino)phenyl)propan-1-ol
CID 74221498
2,4-Pyrimidinediamine, 6-(5-chloro-2-methylphenyl)-N4-(4-(trifluoromethyl)phenyl)-
CID 10022582
2-(4-((2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl)methyl)phenyl)ethanol
CID 74221427
2-(4-((2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl)amino)phenyl)ethanol
CID 90110094
3-(4-((2-(3-Chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)amino)phenyl)propan-1-ol
CID 90109450
2-(4-((2-Cyclopentyl-6-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)ethanol
CID 90112298
2-(4-((2-(3-Chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)amino)phenyl)ethanol
CID 90112745
2-(4-((2-(3-Chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)ethanol
CID 90112835
US11401286, Example 205
CID 90109857
3-(4-((2-(3-Chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino)phenyl)-1,1,1-trifluoropropan-2-ol
CID 90109898
2-(4-((2-(3-Chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino)phenyl)ethanol
CID 74220649

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol (CID 118037155) is 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol is CCc1cc(Nc2ccc(C(CO)C(F)(F)F)cc2)nc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol?
The InChIKey is HUYAODGKALMCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O/c1-2-16-11-19(28-20(27-16)14-4-3-5-15(22)10-14)26-17-8-6-13(7-9-17)18(12-29)21(23,24)25/h3-11,18,29H,2,12H2,1H3,(H,26,27,28).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol?
2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol has a molecular weight of 421.85 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 118037155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).