2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid

C17H19N3O3 — CID 95924866

IUPAC2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid
SMILESC=CCN(c1ccccc1)c1nc(CC)cc(OCC(=O)O)n1
InChIInChI=1S/C17H19N3O3/c1-3-10-20(14-8-6-5-7-9-14)17-18-13(4-2)11-15(19-17)23-12-16(21)22/h3,5-9,11H,1,4,10,12H2,2H3,(H,21,22)
InChIKeyRVJZZPQTQKPZEZ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.83
Rot. Bonds8

About 2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid

2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid (PubChem CID 95924866) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid
PubChem CID95924866
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid
SMILESC=CCN(c1ccccc1)c1nc(CC)cc(OCC(=O)O)n1
InChIInChI=1S/C17H19N3O3/c1-3-10-20(14-8-6-5-7-9-14)17-18-13(4-2)11-15(19-17)23-12-16(21)22/h3,5-9,11H,1,4,10,12H2,2H3,(H,21,22)
InChIKeyRVJZZPQTQKPZEZ-UHFFFAOYSA-N
XLogP2.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid (CID 95924866) is 2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid is C=CCN(c1ccccc1)c1nc(CC)cc(OCC(=O)O)n1.
What is the InChIKey of 2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid?
The InChIKey is RVJZZPQTQKPZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-10-20(14-8-6-5-7-9-14)17-18-13(4-2)11-15(19-17)23-12-16(21)22/h3,5-9,11H,1,4,10,12H2,2H3,(H,21,22).
What are the key properties of 2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid?
2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid has a molecular weight of 313.36 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-2-(N-prop-2-enylanilino)pyrimidin-4-yl]oxyacetic acid is sourced from PubChem (CID 95924866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).