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

C19H16ClF3N4O — CID 44530278

IUPAC2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESOC(CNc1ccnc(Nc2cccc(Cl)c2)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4O/c20-14-5-2-6-15(10-14)26-18-24-8-7-17(27-18)25-11-16(28)12-3-1-4-13(9-12)19(21,22)23/h1-10,16,28H,11H2,(H2,24,25,26,27)
InChIKeyBLRYLEYWHVZUJE-UHFFFAOYSA-N
MW408.81 g/mol
LogP5.04
Rot. Bonds6

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

2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 44530278) has the molecular formula C19H16ClF3N4O and a molecular weight of 408.81 g/mol. Its IUPAC name is 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID44530278
Molecular FormulaC19H16ClF3N4O
Molecular Weight408.81 g/mol
Exact Mass408.10
IUPAC Name2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESOC(CNc1ccnc(Nc2cccc(Cl)c2)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4O/c20-14-5-2-6-15(10-14)26-18-24-8-7-17(27-18)25-11-16(28)12-3-1-4-13(9-12)19(21,22)23/h1-10,16,28H,11H2,(H2,24,25,26,27)
InChIKeyBLRYLEYWHVZUJE-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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 44530278) is 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is OC(CNc1ccnc(Nc2cccc(Cl)c2)n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is BLRYLEYWHVZUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O/c20-14-5-2-6-15(10-14)26-18-24-8-7-17(27-18)25-11-16(28)12-3-1-4-13(9-12)19(21,22)23/h1-10,16,28H,11H2,(H2,24,25,26,27).
What are the key properties of 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
2-[[2-(3-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-(3-chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 44530278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).