4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine

C11H9IN4O — CID 91025970

IUPAC4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine
SMILESC#CCCOc1cc(-n2cc(I)cn2)ncn1
InChIInChI=1S/C11H9IN4O/c1-2-3-4-17-11-5-10(13-8-14-11)16-7-9(12)6-15-16/h1,5-8H,3-4H2
InChIKeyXYYFVWHWSUEZKB-UHFFFAOYSA-N
MW340.12 g/mol
LogP1.67
Rot. Bonds4

About 4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine

4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine (PubChem CID 91025970) has the molecular formula C11H9IN4O and a molecular weight of 340.12 g/mol. Its IUPAC name is 4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine
PubChem CID91025970
Molecular FormulaC11H9IN4O
Molecular Weight340.12 g/mol
Exact Mass339.98
IUPAC Name4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine
SMILESC#CCCOc1cc(-n2cc(I)cn2)ncn1
InChIInChI=1S/C11H9IN4O/c1-2-3-4-17-11-5-10(13-8-14-11)16-7-9(12)6-15-16/h1,5-8H,3-4H2
InChIKeyXYYFVWHWSUEZKB-UHFFFAOYSA-N
XLogP1.67
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine 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

2-bromo-5-but-3-ynoxypyrazine
CID 130540703
2-chloro-5-(4-iodopyrazol-1-yl)pyrazine
CID 130799909
7-(4-iodopyrazol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine
CID 131187562
3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline
CID 66320358
4-(4-iodopyrazol-1-yl)quinazolin-6-amine
CID 64589919
5-tert-butyl-2-(4-iodopyrazol-1-yl)pyridine
CID 107875276
N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 80636263
2-but-3-ynoxy-1,3,5-trichlorobenzene
CID 63655420
2-but-3-ynoxy-5-fluoropyrimidine
CID 119085089
[6-(4-iodopyrazol-1-yl)-5-propan-2-ylpyrimidin-4-yl]hydrazine
CID 80903935
4-(4-fluoropyrazol-1-yl)-6-methylpyrimidine
CID 144775187
4-fluoro-6-(4-methylpyrazol-1-yl)pyrimidine
CID 115417252

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine?
The IUPAC name of 4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine (CID 91025970) is 4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine.
What is the SMILES notation for 4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine?
The canonical SMILES for 4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine is C#CCCOc1cc(-n2cc(I)cn2)ncn1.
What is the InChIKey of 4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine?
The InChIKey is XYYFVWHWSUEZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN4O/c1-2-3-4-17-11-5-10(13-8-14-11)16-7-9(12)6-15-16/h1,5-8H,3-4H2.
What are the key properties of 4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine?
4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine has a molecular weight of 340.12 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine is sourced from PubChem (CID 91025970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).