3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid

C7H6N2O3 — CID 169460241

IUPAC3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ncc(O)cn1
InChIInChI=1S/C7H6N2O3/c10-5-3-8-6(9-4-5)1-2-7(11)12/h1-4,10H,(H,11,12)
InChIKeyNFLFPGMLJZOBLY-UHFFFAOYSA-N
MW166.14 g/mol
LogP0.28
Rot. Bonds2

About 3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid

3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid (PubChem CID 169460241) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is 3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid
PubChem CID169460241
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ncc(O)cn1
InChIInChI=1S/C7H6N2O3/c10-5-3-8-6(9-4-5)1-2-7(11)12/h1-4,10H,(H,11,12)
InChIKeyNFLFPGMLJZOBLY-UHFFFAOYSA-N
XLogP0.28
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid
CID 90475614
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid
CID 116901696
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
(E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid
CID 68877521
3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 53395808
3-(1,3-thiazol-5-yl)prop-2-enoic acid
CID 67437915
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 169460440
3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid
CID 66913319
3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid
CID 169460285

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid (CID 169460241) is 3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid is O=C(O)C=Cc1ncc(O)cn1.
What is the InChIKey of 3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid?
The InChIKey is NFLFPGMLJZOBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c10-5-3-8-6(9-4-5)1-2-7(11)12/h1-4,10H,(H,11,12).
What are the key properties of 3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid?
3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid has a molecular weight of 166.14 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 169460241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).