2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol

C19H16ClF3N4O — CID 44530279

IUPAC2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESOC(CNc1ccnc(Nc2ccc(Cl)cc2)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4O/c20-14-4-6-15(7-5-14)26-18-24-9-8-17(27-18)25-11-16(28)12-2-1-3-13(10-12)19(21,22)23/h1-10,16,28H,11H2,(H2,24,25,26,27)
InChIKeyCBFWRSTXKPXFQC-UHFFFAOYSA-N
MW408.81 g/mol
LogP5.04
Rot. Bonds6

About 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol

2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 44530279) has the molecular formula C19H16ClF3N4O and a molecular weight of 408.81 g/mol. Its IUPAC name is 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID44530279
Molecular FormulaC19H16ClF3N4O
Molecular Weight408.81 g/mol
Exact Mass408.10
IUPAC Name2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESOC(CNc1ccnc(Nc2ccc(Cl)cc2)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4O/c20-14-4-6-15(7-5-14)26-18-24-9-8-17(27-18)25-11-16(28)12-2-1-3-13(10-12)19(21,22)23/h1-10,16,28H,11H2,(H2,24,25,26,27)
InChIKeyCBFWRSTXKPXFQC-UHFFFAOYSA-N
XLogP5.04
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Fluorophenyl)-2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]ethanol
CID 24824393
2-[[2-(3-Chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol
CID 24824534
2-[[6-(4-Chlorophenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 44203731
2-[[6-(3-Chlorophenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 44203732
3-[2-[[6-[3-Chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-hydroxyethyl]benzonitrile
CID 44203934
(1R)-1-phenyl-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 44204624
(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204625
(1R)-1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 44204971
2-[[2-[3-(2-Morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44530119
2-[[2-[3-[4-[(Dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44530121
2-[[2-(4-Chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol
CID 44530267
3-[[4-[[2-Hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530268

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 44530279) is 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is OC(CNc1ccnc(Nc2ccc(Cl)cc2)n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is CBFWRSTXKPXFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O/c20-14-4-6-15(7-5-14)26-18-24-9-8-17(27-18)25-11-16(28)12-2-1-3-13(10-12)19(21,22)23/h1-10,16,28H,11H2,(H2,24,25,26,27).
What are the key properties of 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 408.81 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 44530279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).