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

C9H10N2O3 — CID 169460467

IUPAC3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid
SMILESCCOc1ncc(C=CC(=O)O)cn1
InChIInChI=1S/C9H10N2O3/c1-2-14-9-10-5-7(6-11-9)3-4-8(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKeyNBNZHNWEYYGNLB-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.97
Rot. Bonds4

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

3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid (PubChem CID 169460467) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid
PubChem CID169460467
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid
SMILESCCOc1ncc(C=CC(=O)O)cn1
InChIInChI=1S/C9H10N2O3/c1-2-14-9-10-5-7(6-11-9)3-4-8(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKeyNBNZHNWEYYGNLB-UHFFFAOYSA-N
XLogP0.97
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid
CID 110488946
(E)-3-(6-ethoxy-3-pyridinyl)prop-2-enoic acid
CID 67696229
(E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 110488953
(E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-methylpropyl)prop-2-enamide
CID 110488969
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 53395808
(E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 110488934
(E)-3-(2-ethoxypyrimidin-5-yl)-N-pyridin-2-ylprop-2-enamide
CID 110488977
(E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 113388399
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
(E)-3-(2-ethoxypyrimidin-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 110488978
(E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one
CID 59900372

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid (CID 169460467) is 3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid is CCOc1ncc(C=CC(=O)O)cn1.
What is the InChIKey of 3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid?
The InChIKey is NBNZHNWEYYGNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-2-14-9-10-5-7(6-11-9)3-4-8(12)13/h3-6H,2H2,1H3,(H,12,13).
What are the key properties of 3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid?
3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid has a molecular weight of 194.19 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 169460467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).