3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal

C8H10N2O2 — CID 114795373

IUPAC3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal
SMILESCc1nccc(C(O)CC=O)n1
InChIInChI=1S/C8H10N2O2/c1-6-9-4-2-7(10-6)8(12)3-5-11/h2,4-5,8,12H,3H2,1H3
InChIKeyROFUJAMZPFAFMA-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.41
Rot. Bonds3

About 3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal

3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal (PubChem CID 114795373) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal.

Molecular Properties

Compound Name3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal
PubChem CID114795373
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal
SMILESCc1nccc(C(O)CC=O)n1
InChIInChI=1S/C8H10N2O2/c1-6-9-4-2-7(10-6)8(12)3-5-11/h2,4-5,8,12H,3H2,1H3
InChIKeyROFUJAMZPFAFMA-UHFFFAOYSA-N
XLogP0.41
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(2-methylpyrimidin-4-yl)butan-1-ol
CID 82408295
2-cyclobutyl-1-(2-methylpyrimidin-4-yl)ethanol
CID 115529993
1-(2-methylpyrimidin-4-yl)octan-1-ol
CID 115527924
1-(2-methylpyrimidin-4-yl)tridecan-1-ol
CID 115528032
1-(2-methylpyrimidin-4-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 115527999
2-(furan-2-yl)-1-(2-methylpyrimidin-4-yl)ethanol
CID 83171939
4-methoxy-4-methyl-1-(2-methylpyrimidin-4-yl)pentan-1-ol
CID 103035234
1-(2-methylpyrimidin-4-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 115528070
4-methyl-3-(2-methylpyrimidin-4-yl)pentan-2-ol
CID 63200606
2-(2,5-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanol
CID 115527940
N-ethyl-3-methyl-1-(2-methylpyrimidin-4-yl)but-2-en-1-amine
CID 115530788
4-(3-chlorobutan-2-yl)-2-methylpyrimidine
CID 63203304

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal?
The IUPAC name of 3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal (CID 114795373) is 3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal.
What is the SMILES notation for 3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal?
The canonical SMILES for 3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal is Cc1nccc(C(O)CC=O)n1.
What is the InChIKey of 3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal?
The InChIKey is ROFUJAMZPFAFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6-9-4-2-7(10-6)8(12)3-5-11/h2,4-5,8,12H,3H2,1H3.
What are the key properties of 3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal?
3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal has a molecular weight of 166.18 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-methylpyrimidin-4-yl)propanal is sourced from PubChem (CID 114795373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).