[5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol

C18H12BrF5N2O2 — CID 141127752

IUPAC[5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol
SMILESOCC1N=C(OCc2ccc(F)cc2F)C(Br)=CN1c1c(F)cc(F)cc1F
InChIInChI=1S/C18H12BrF5N2O2/c19-12-6-26(17-14(23)4-11(21)5-15(17)24)16(7-27)25-18(12)28-8-9-1-2-10(20)3-13(9)22/h1-6,16,27H,7-8H2
InChIKeyZPLPDNZLEACQMR-UHFFFAOYSA-N
MW463.20 g/mol
LogP4.37
Rot. Bonds4

About [5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol

[5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol (PubChem CID 141127752) has the molecular formula C18H12BrF5N2O2 and a molecular weight of 463.20 g/mol. Its IUPAC name is [5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol.

Molecular Properties

Compound Name[5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol
PubChem CID141127752
Molecular FormulaC18H12BrF5N2O2
Molecular Weight463.20 g/mol
Exact Mass462.00
IUPAC Name[5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol
SMILESOCC1N=C(OCc2ccc(F)cc2F)C(Br)=CN1c1c(F)cc(F)cc1F
InChIInChI=1S/C18H12BrF5N2O2/c19-12-6-26(17-14(23)4-11(21)5-15(17)24)16(7-27)25-18(12)28-8-9-1-2-10(20)3-13(9)22/h1-6,16,27H,7-8H2
InChIKeyZPLPDNZLEACQMR-UHFFFAOYSA-N
XLogP4.37
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.20
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol?
The IUPAC name of [5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol (CID 141127752) is [5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol.
What is the SMILES notation for [5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol?
The canonical SMILES for [5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol is OCC1N=C(OCc2ccc(F)cc2F)C(Br)=CN1c1c(F)cc(F)cc1F.
What is the InChIKey of [5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol?
The InChIKey is ZPLPDNZLEACQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF5N2O2/c19-12-6-26(17-14(23)4-11(21)5-15(17)24)16(7-27)25-18(12)28-8-9-1-2-10(20)3-13(9)22/h1-6,16,27H,7-8H2.
What are the key properties of [5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol?
[5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol has a molecular weight of 463.20 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(2,4,6-trifluorophenyl)-2H-pyrimidin-2-yl]methanol is sourced from PubChem (CID 141127752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).