1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol

C13H11BrF2N2O — CID 107540932

IUPAC1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(-c2ccc(F)c(F)c2Br)ncc1C(C)O
InChIInChI=1S/C13H11BrF2N2O/c1-6-9(7(2)19)5-17-13(18-6)8-3-4-10(15)12(16)11(8)14/h3-5,7,19H,1-2H3
InChIKeyHHOPXHAXYDLREZ-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.55
Rot. Bonds2

About 1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol

1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol (PubChem CID 107540932) has the molecular formula C13H11BrF2N2O and a molecular weight of 329.14 g/mol. Its IUPAC name is 1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol
PubChem CID107540932
Molecular FormulaC13H11BrF2N2O
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC Name1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(-c2ccc(F)c(F)c2Br)ncc1C(C)O
InChIInChI=1S/C13H11BrF2N2O/c1-6-9(7(2)19)5-17-13(18-6)8-3-4-10(15)12(16)11(8)14/h3-5,7,19H,1-2H3
InChIKeyHHOPXHAXYDLREZ-UHFFFAOYSA-N
XLogP3.55
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[2-(2-bromo-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 114015484
(1R)-1-[2-(4-fluoro-3-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 94587725
(1S)-1-[2-(4-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431586
1-[2-(3-chloro-4-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol
CID 55182363
(1S)-1-[2-(2-methoxy-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 106793259
5-bromo-2-(2-bromo-3,4-difluorophenyl)pyrimidin-4-amine
CID 107539770
3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 107541027
(1S)-1-[2-(2-chlorophenyl)-4-methylpyrimidin-5-yl]ethanol
CID 94587738
(1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431635
(1R)-1-[4-methyl-2-(5-methylpyrimidin-2-yl)pyrimidin-5-yl]ethanol
CID 103431340
methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate
CID 107541127
4,6-dibromo-2-(2-bromo-3,4-difluorophenyl)pyrimidine
CID 107537902

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol?
The IUPAC name of 1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol (CID 107540932) is 1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol.
What is the SMILES notation for 1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol?
The canonical SMILES for 1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol is Cc1nc(-c2ccc(F)c(F)c2Br)ncc1C(C)O.
What is the InChIKey of 1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol?
The InChIKey is HHOPXHAXYDLREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O/c1-6-9(7(2)19)5-17-13(18-6)8-3-4-10(15)12(16)11(8)14/h3-5,7,19H,1-2H3.
What are the key properties of 1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol?
1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol has a molecular weight of 329.14 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol is sourced from PubChem (CID 107540932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).