2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol

C13H12BrF2N3O — CID 57402737

IUPAC2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol
SMILESOCCNc1cc(C(F)F)nc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C13H12BrF2N3O/c14-9-3-1-8(2-4-9)13-18-10(12(15)16)7-11(19-13)17-5-6-20/h1-4,7,12,20H,5-6H2,(H,17,18,19)
InChIKeyFZEDWJGSVAPJBL-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.25
Rot. Bonds5

About 2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol

2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol (PubChem CID 57402737) has the molecular formula C13H12BrF2N3O and a molecular weight of 344.16 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol
PubChem CID57402737
Molecular FormulaC13H12BrF2N3O
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol
SMILESOCCNc1cc(C(F)F)nc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C13H12BrF2N3O/c14-9-3-1-8(2-4-9)13-18-10(12(15)16)7-11(19-13)17-5-6-20/h1-4,7,12,20H,5-6H2,(H,17,18,19)
InChIKeyFZEDWJGSVAPJBL-UHFFFAOYSA-N
XLogP3.25
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol (CID 57402737) is 2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol is OCCNc1cc(C(F)F)nc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol?
The InChIKey is FZEDWJGSVAPJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3O/c14-9-3-1-8(2-4-9)13-18-10(12(15)16)7-11(19-13)17-5-6-20/h1-4,7,12,20H,5-6H2,(H,17,18,19).
What are the key properties of 2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol?
2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol has a molecular weight of 344.16 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 57402737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).