2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine

C7H4F3N3O2 — CID 19966721

IUPAC2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine
SMILESCOc1cc(C(F)(F)F)nc(N=C=O)n1
InChIInChI=1S/C7H4F3N3O2/c1-15-5-2-4(7(8,9)10)12-6(13-5)11-3-14/h2H,1H3
InChIKeyOZNWHIVUGSQALX-UHFFFAOYSA-N
MW219.12 g/mol
LogP1.47
Rot. Bonds2

About 2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine

2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine (PubChem CID 19966721) has the molecular formula C7H4F3N3O2 and a molecular weight of 219.12 g/mol. Its IUPAC name is 2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine
PubChem CID19966721
Molecular FormulaC7H4F3N3O2
Molecular Weight219.12 g/mol
Exact Mass219.03
IUPAC Name2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine
SMILESCOc1cc(C(F)(F)F)nc(N=C=O)n1
InChIInChI=1S/C7H4F3N3O2/c1-15-5-2-4(7(8,9)10)12-6(13-5)11-3-14/h2H,1H3
InChIKeyOZNWHIVUGSQALX-UHFFFAOYSA-N
XLogP1.47
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 51.47
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'}

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Related Compounds

4-(2-Methoxyethoxy)-6-methylpyrimidin-2-amine
CID 3777900
2-Hydrazinyl-4-methoxy-6-methylpyrimidine
CID 870741
2,4-Dimethoxy-6-methylpyrimidine
CID 269820
4-Methoxy-6-methylpyrimidin-2-amine
CID 587236
4-Methyl-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)pyrimidin-2-amine
CID 2246718
N-(4-methoxy-6-methylpyrimidin-2-yl)-N-methylacetamide
CID 911086
4-Methoxy-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine
CID 248064
4-Methoxy-6-methylpyrimidine
CID 11959085
2,4-Diethoxy-6-methylpyrimidine
CID 260112
2-Chloro-4-methoxy-6-methylpyrimidine
CID 12490571
CID 135610881
CID 135610881
4-Methoxy-2,6-dimethylpyrimidine
CID 12387338

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine (CID 19966721) is 2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine is COc1cc(C(F)(F)F)nc(N=C=O)n1.
What is the InChIKey of 2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine?
The InChIKey is OZNWHIVUGSQALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3O2/c1-15-5-2-4(7(8,9)10)12-6(13-5)11-3-14/h2H,1H3.
What are the key properties of 2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine?
2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine has a molecular weight of 219.12 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4-methoxy-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 19966721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).