[4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide

C8H7F3N4O — CID 14280162

IUPAC[4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide
SMILESCCOc1cc(C(F)(F)F)nc(NC#N)n1
InChIInChI=1S/C8H7F3N4O/c1-2-16-6-3-5(8(9,10)11)14-7(15-6)13-4-12/h3H,2H2,1H3,(H,13,14,15)
InChIKeyNKWTYVMNDCPZJY-UHFFFAOYSA-N
MW232.16 g/mol
LogP1.79
Rot. Bonds3

About [4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide

[4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide (PubChem CID 14280162) has the molecular formula C8H7F3N4O and a molecular weight of 232.16 g/mol. Its IUPAC name is [4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide
PubChem CID14280162
Molecular FormulaC8H7F3N4O
Molecular Weight232.16 g/mol
Exact Mass232.06
IUPAC Name[4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide
SMILESCCOc1cc(C(F)(F)F)nc(NC#N)n1
InChIInChI=1S/C8H7F3N4O/c1-2-16-6-3-5(8(9,10)11)14-7(15-6)13-4-12/h3H,2H2,1H3,(H,13,14,15)
InChIKeyNKWTYVMNDCPZJY-UHFFFAOYSA-N
XLogP1.79
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-(2-Amino-6-methyl-pyrimidin-4-yl)oxyethoxymethylphosphonic acid
CID 493047
4-(2-Methoxyethoxy)-6-methylpyrimidin-2-amine
CID 3777900
2,4-Dimethoxy-6-methylpyrimidine
CID 269820
4-(2,2-Dimethylpropoxy)-6-methylpyrimidin-2-amine
CID 57063267
3-(2-Amino-6-methylpyrimidin-4-yl)oxy-2,2-dimethylpropan-1-ol
CID 122536305
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
4-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-heptyloxy)-6-methyl-pyrimidin-2-ylamine
CID 3109471
2-Isopropylamino-4-(2-chloroallyloxy)-6-methyl-pyrimidine
CID 76330728
4-Methoxy-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine
CID 248064
2,4-Diethoxy-6-methylpyrimidine
CID 260112
2-Chloro-4-methoxy-6-methylpyrimidine
CID 12490571

Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide?
The IUPAC name of [4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide (CID 14280162) is [4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide?
The canonical SMILES for [4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide is CCOc1cc(C(F)(F)F)nc(NC#N)n1.
What is the InChIKey of [4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide?
The InChIKey is NKWTYVMNDCPZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O/c1-2-16-6-3-5(8(9,10)11)14-7(15-6)13-4-12/h3H,2H2,1H3,(H,13,14,15).
What are the key properties of [4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide?
[4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide has a molecular weight of 232.16 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 14280162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).