3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid

C8H9N3O2 — CID 53395808

IUPAC3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid
SMILESCNc1ncc(C=CC(=O)O)cn1
InChIInChI=1S/C8H9N3O2/c1-9-8-10-4-6(5-11-8)2-3-7(12)13/h2-5H,1H3,(H,12,13)(H,9,10,11)
InChIKeyDUFVOUBAUBAMHD-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.62
Rot. Bonds3

About 3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid

3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 53395808) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid
PubChem CID53395808
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid
SMILESCNc1ncc(C=CC(=O)O)cn1
InChIInChI=1S/C8H9N3O2/c1-9-8-10-4-6(5-11-8)2-3-7(12)13/h2-5H,1H3,(H,12,13)(H,9,10,11)
InChIKeyDUFVOUBAUBAMHD-UHFFFAOYSA-N
XLogP0.62
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(methylamino)pyrimidin-5-yl]but-3-enamide
CID 170797688
3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid
CID 169460467
N-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl]acetamide
CID 169465232
S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate
CID 169456990
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
(E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 113388399
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
3-(6-tert-butyl-3-pyridinyl)prop-2-enoic acid
CID 53416025
(E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid
CID 126759173
(E)-3-(6-ethoxy-3-pyridinyl)prop-2-enoic acid
CID 67696229
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid (CID 53395808) is 3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid is CNc1ncc(C=CC(=O)O)cn1.
What is the InChIKey of 3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is DUFVOUBAUBAMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-9-8-10-4-6(5-11-8)2-3-7(12)13/h2-5H,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid?
3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 179.18 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 53395808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).