4-isocyanato-2-methoxypyrimidine

C6H5N3O2 — CID 83914053

IUPAC4-isocyanato-2-methoxypyrimidine
SMILESCOc1nccc(N=C=O)n1
InChIInChI=1S/C6H5N3O2/c1-11-6-7-3-2-5(9-6)8-4-10/h2-3H,1H3
InChIKeyAHKGFQABELUSAQ-UHFFFAOYSA-N
MW151.12 g/mol
LogP0.45
Rot. Bonds2

About 4-isocyanato-2-methoxypyrimidine

4-isocyanato-2-methoxypyrimidine (PubChem CID 83914053) has the molecular formula C6H5N3O2 and a molecular weight of 151.12 g/mol. Its IUPAC name is 4-isocyanato-2-methoxypyrimidine.

Molecular Properties

Compound Name4-isocyanato-2-methoxypyrimidine
PubChem CID83914053
Molecular FormulaC6H5N3O2
Molecular Weight151.12 g/mol
Exact Mass151.04
IUPAC Name4-isocyanato-2-methoxypyrimidine
SMILESCOc1nccc(N=C=O)n1
InChIInChI=1S/C6H5N3O2/c1-11-6-7-3-2-5(9-6)8-4-10/h2-3H,1H3
InChIKeyAHKGFQABELUSAQ-UHFFFAOYSA-N
XLogP0.45
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-isocyanato-2-methoxypyrimidine 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-isocyanato-2-methoxypyrimidine?
The IUPAC name of 4-isocyanato-2-methoxypyrimidine (CID 83914053) is 4-isocyanato-2-methoxypyrimidine.
What is the SMILES notation for 4-isocyanato-2-methoxypyrimidine?
The canonical SMILES for 4-isocyanato-2-methoxypyrimidine is COc1nccc(N=C=O)n1.
What is the InChIKey of 4-isocyanato-2-methoxypyrimidine?
The InChIKey is AHKGFQABELUSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2/c1-11-6-7-3-2-5(9-6)8-4-10/h2-3H,1H3.
What are the key properties of 4-isocyanato-2-methoxypyrimidine?
4-isocyanato-2-methoxypyrimidine has a molecular weight of 151.12 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-2-methoxypyrimidine is sourced from PubChem (CID 83914053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).