4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine

C8H9N3O — CID 83480391

IUPAC4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine
SMILES[C-]#[N+]Cc1cc(C)nc(OC)n1
InChIInChI=1S/C8H9N3O/c1-6-4-7(5-9-2)11-8(10-6)12-3/h4H,5H2,1,3H3
InChIKeyUDOFBVRCJPYJFN-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.21
Rot. Bonds2

About 4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine

4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine (PubChem CID 83480391) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine.

Molecular Properties

Compound Name4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine
PubChem CID83480391
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine
SMILES[C-]#[N+]Cc1cc(C)nc(OC)n1
InChIInChI=1S/C8H9N3O/c1-6-4-7(5-9-2)11-8(10-6)12-3/h4H,5H2,1,3H3
InChIKeyUDOFBVRCJPYJFN-UHFFFAOYSA-N
XLogP1.21
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine 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 4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine?
The IUPAC name of 4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine (CID 83480391) is 4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine.
What is the SMILES notation for 4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine?
The canonical SMILES for 4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine is [C-]#[N+]Cc1cc(C)nc(OC)n1.
What is the InChIKey of 4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine?
The InChIKey is UDOFBVRCJPYJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-6-4-7(5-9-2)11-8(10-6)12-3/h4H,5H2,1,3H3.
What are the key properties of 4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine?
4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine has a molecular weight of 163.18 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanomethyl)-2-methoxy-6-methylpyrimidine is sourced from PubChem (CID 83480391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).