(1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol

C13H12BrFN2O — CID 103431635

IUPAC(1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(-c2cc(F)cc(Br)c2)ncc1[C@H](C)O
InChIInChI=1S/C13H12BrFN2O/c1-7-12(8(2)18)6-16-13(17-7)9-3-10(14)5-11(15)4-9/h3-6,8,18H,1-2H3/t8-/m0/s1
InChIKeyUSAFEUSNDPSLEN-QMMMGPOBSA-N
MW311.15 g/mol
LogP3.41
Rot. Bonds2

About (1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol

(1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol (PubChem CID 103431635) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is (1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol
PubChem CID103431635
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name(1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(-c2cc(F)cc(Br)c2)ncc1[C@H](C)O
InChIInChI=1S/C13H12BrFN2O/c1-7-12(8(2)18)6-16-13(17-7)9-3-10(14)5-11(15)4-9/h3-6,8,18H,1-2H3/t8-/m0/s1
InChIKeyUSAFEUSNDPSLEN-QMMMGPOBSA-N
XLogP3.41
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[2-(4-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431586
(1R)-1-[2-(4-fluoro-3-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 94587725
1-[2-(3-chloro-4-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol
CID 55182363
(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66424909
4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol
CID 136938643
(1R)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 106951244
(1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 106951245
(1R)-1-[4-methyl-2-(5-methylpyrimidin-2-yl)pyrimidin-5-yl]ethanol
CID 103431340
(1R)-1-[2-(2-bromo-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 114015484
3-[5-(1-hydroxyethyl)-4-methylpyrimidin-2-yl]phenol
CID 107922082
N-[[2-(3-bromo-5-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
CID 66424703
1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol
CID 107540932

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol?
The IUPAC name of (1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol (CID 103431635) is (1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol?
The canonical SMILES for (1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol is Cc1nc(-c2cc(F)cc(Br)c2)ncc1[C@H](C)O.
What is the InChIKey of (1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol?
The InChIKey is USAFEUSNDPSLEN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-7-12(8(2)18)6-16-13(17-7)9-3-10(14)5-11(15)4-9/h3-6,8,18H,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol?
(1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol has a molecular weight of 311.15 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol is sourced from PubChem (CID 103431635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).