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

C14H15BrN2O2 — CID 106951245

IUPAC(1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
SMILESCOc1ccc(-c2ncc([C@H](C)O)c(C)n2)cc1Br
InChIInChI=1S/C14H15BrN2O2/c1-8-11(9(2)18)7-16-14(17-8)10-4-5-13(19-3)12(15)6-10/h4-7,9,18H,1-3H3/t9-/m0/s1
InChIKeyYAXRXKOSUQTDRS-VIFPVBQESA-N
MW323.19 g/mol
LogP3.28
Rot. Bonds3

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

(1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol (PubChem CID 106951245) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is (1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
PubChem CID106951245
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name(1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
SMILESCOc1ccc(-c2ncc([C@H](C)O)c(C)n2)cc1Br
InChIInChI=1S/C14H15BrN2O2/c1-8-11(9(2)18)7-16-14(17-8)10-4-5-13(19-3)12(15)6-10/h4-7,9,18H,1-3H3/t9-/m0/s1
InChIKeyYAXRXKOSUQTDRS-VIFPVBQESA-N
XLogP3.28
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 106951244
(1S)-1-[2-(3,4-dimethoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431547
5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine
CID 62771213
4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol
CID 136938643
(1S)-1-[2-(2-methoxy-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 106793259
(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
3-[5-(1-hydroxyethyl)-4-methylpyrimidin-2-yl]phenol
CID 107922082
(1R)-1-[2-(2-bromo-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 114015484
1-[2-(3-chloro-4-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol
CID 55182363
2-(3-bromo-4-methoxyphenyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dimethylpyrimidine
CID 21232276
2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 106951130

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol?
The IUPAC name of (1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol (CID 106951245) is (1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol?
The canonical SMILES for (1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol is COc1ccc(-c2ncc([C@H](C)O)c(C)n2)cc1Br.
What is the InChIKey of (1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol?
The InChIKey is YAXRXKOSUQTDRS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-8-11(9(2)18)7-16-14(17-8)10-4-5-13(19-3)12(15)6-10/h4-7,9,18H,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol?
(1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol has a molecular weight of 323.19 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol is sourced from PubChem (CID 106951245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).