4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol

C13H14N2O3 — CID 136938643

IUPAC4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol
SMILESCc1nc(-c2ccc(O)c(O)c2)ncc1[C@H](C)O
InChIInChI=1S/C13H14N2O3/c1-7-10(8(2)16)6-14-13(15-7)9-3-4-11(17)12(18)5-9/h3-6,8,16-18H,1-2H3/t8-/m0/s1
InChIKeyCWJLLBWMYMTGFZ-QMMMGPOBSA-N
MW246.27 g/mol
LogP1.92
Rot. Bonds2

About 4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol

4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol (PubChem CID 136938643) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol
PubChem CID136938643
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol
SMILESCc1nc(-c2ccc(O)c(O)c2)ncc1[C@H](C)O
InChIInChI=1S/C13H14N2O3/c1-7-10(8(2)16)6-14-13(15-7)9-3-4-11(17)12(18)5-9/h3-6,8,16-18H,1-2H3/t8-/m0/s1
InChIKeyCWJLLBWMYMTGFZ-QMMMGPOBSA-N
XLogP1.92
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol
CID 136889408
3-[5-(1-hydroxyethyl)-4-methylpyrimidin-2-yl]phenol
CID 107922082
(1R)-1-[2-(4-fluoro-3-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 94587725
(1S)-1-[2-(3,4-dimethoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431547
(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
(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
4-[5-(1-aminopropan-2-yl)-4,6-dimethylpyrimidin-2-yl]benzene-1,2-diol
CID 136889452
(1S)-1-[2-(3-bromo-5-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431635
(1R)-1-[2-(2-bromo-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 114015484

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol (CID 136938643) is 4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol is Cc1nc(-c2ccc(O)c(O)c2)ncc1[C@H](C)O.
What is the InChIKey of 4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol?
The InChIKey is CWJLLBWMYMTGFZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7-10(8(2)16)6-14-13(15-7)9-3-4-11(17)12(18)5-9/h3-6,8,16-18H,1-2H3/t8-/m0/s1.
What are the key properties of 4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol?
4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol has a molecular weight of 246.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol is sourced from PubChem (CID 136938643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).