2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid

C12H15N3O4 — CID 110488946

IUPAC2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid
SMILESCCOc1ncc(/C=C/C(=O)N(C)CC(=O)O)cn1
InChIInChI=1S/C12H15N3O4/c1-3-19-12-13-6-9(7-14-12)4-5-10(16)15(2)8-11(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)/b5-4+
InChIKeyQUUNZCGPQUSNNG-SNAWJCMRSA-N
MW265.27 g/mol
LogP0.43
Rot. Bonds6

About 2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid

2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid (PubChem CID 110488946) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid
PubChem CID110488946
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid
SMILESCCOc1ncc(/C=C/C(=O)N(C)CC(=O)O)cn1
InChIInChI=1S/C12H15N3O4/c1-3-19-12-13-6-9(7-14-12)4-5-10(16)15(2)8-11(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)/b5-4+
InChIKeyQUUNZCGPQUSNNG-SNAWJCMRSA-N
XLogP0.43
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 110488953
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid
CID 43092174
3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid
CID 169460467
(E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-methylpropyl)prop-2-enamide
CID 110488969
3-(2-ethoxypyrimidin-5-yl)prop-2-en-1-ol
CID 169453301
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012497
2-[but-2-enoyl(methyl)amino]acetic acid
CID 74314380
(E)-3-(2-ethoxypyrimidin-5-yl)-N-pyridin-2-ylprop-2-enamide
CID 110488977
(E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 110488934
(E)-3-(4-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 28639843
(E)-3-(2-ethoxypyrimidin-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 110488978
N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid (CID 110488946) is 2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid is CCOc1ncc(/C=C/C(=O)N(C)CC(=O)O)cn1.
What is the InChIKey of 2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid?
The InChIKey is QUUNZCGPQUSNNG-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-3-19-12-13-6-9(7-14-12)4-5-10(16)15(2)8-11(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)/b5-4+.
What are the key properties of 2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid?
2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid has a molecular weight of 265.27 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid is sourced from PubChem (CID 110488946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).