1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine

C17H17N3O2 — CID 59978349

IUPAC1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine
SMILESCC#CCOc1cc(C(=NOCC)c2ccccc2)ncn1
InChIInChI=1S/C17H17N3O2/c1-3-5-11-21-16-12-15(18-13-19-16)17(20-22-4-2)14-9-7-6-8-10-14/h6-10,12-13H,4,11H2,1-2H3
InChIKeyQTMNMHYMUQZSPC-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.67
Rot. Bonds6

About 1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine

1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine (PubChem CID 59978349) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine.

Molecular Properties

Compound Name1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine
PubChem CID59978349
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine
SMILESCC#CCOc1cc(C(=NOCC)c2ccccc2)ncn1
InChIInChI=1S/C17H17N3O2/c1-3-5-11-21-16-12-15(18-13-19-16)17(20-22-4-2)14-9-7-6-8-10-14/h6-10,12-13H,4,11H2,1-2H3
InChIKeyQTMNMHYMUQZSPC-UHFFFAOYSA-N
XLogP2.67
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine?
The IUPAC name of 1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine (CID 59978349) is 1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine.
What is the SMILES notation for 1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine?
The canonical SMILES for 1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine is CC#CCOc1cc(C(=NOCC)c2ccccc2)ncn1.
What is the InChIKey of 1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine?
The InChIKey is QTMNMHYMUQZSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-3-5-11-21-16-12-15(18-13-19-16)17(20-22-4-2)14-9-7-6-8-10-14/h6-10,12-13H,4,11H2,1-2H3.
What are the key properties of 1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine?
1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine has a molecular weight of 295.34 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-but-2-ynoxypyrimidin-4-yl)-N-ethoxy-1-phenylmethanimine is sourced from PubChem (CID 59978349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).