2-isocyanato-4,6-dimethoxypyrimidine

C7H7N3O3 — CID 11789825

IUPAC2-isocyanato-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(N=C=O)n1
InChIInChI=1S/C7H7N3O3/c1-12-5-3-6(13-2)10-7(9-5)8-4-11/h3H,1-2H3
InChIKeyHIRYVXKOUYSVQJ-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.46
Rot. Bonds3

About 2-isocyanato-4,6-dimethoxypyrimidine

2-isocyanato-4,6-dimethoxypyrimidine (PubChem CID 11789825) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2-isocyanato-4,6-dimethoxypyrimidine.

Molecular Properties

Compound Name2-isocyanato-4,6-dimethoxypyrimidine
PubChem CID11789825
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Name2-isocyanato-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(N=C=O)n1
InChIInChI=1S/C7H7N3O3/c1-12-5-3-6(13-2)10-7(9-5)8-4-11/h3H,1-2H3
InChIKeyHIRYVXKOUYSVQJ-UHFFFAOYSA-N
XLogP0.46
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4,6-dimethoxypyrimidine?
The IUPAC name of 2-isocyanato-4,6-dimethoxypyrimidine (CID 11789825) is 2-isocyanato-4,6-dimethoxypyrimidine.
What is the SMILES notation for 2-isocyanato-4,6-dimethoxypyrimidine?
The canonical SMILES for 2-isocyanato-4,6-dimethoxypyrimidine is COc1cc(OC)nc(N=C=O)n1.
What is the InChIKey of 2-isocyanato-4,6-dimethoxypyrimidine?
The InChIKey is HIRYVXKOUYSVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3/c1-12-5-3-6(13-2)10-7(9-5)8-4-11/h3H,1-2H3.
What are the key properties of 2-isocyanato-4,6-dimethoxypyrimidine?
2-isocyanato-4,6-dimethoxypyrimidine has a molecular weight of 181.15 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4,6-dimethoxypyrimidine is sourced from PubChem (CID 11789825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).