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

C8H8F3N5 — CID 57036482

IUPAC[4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide
SMILESCCNc1cc(C(F)(F)F)nc(NC#N)n1
InChIInChI=1S/C8H8F3N5/c1-2-13-6-3-5(8(9,10)11)15-7(16-6)14-4-12/h3H,2H2,1H3,(H2,13,14,15,16)
InChIKeyVSCSFOKPPXYWMY-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.82
Rot. Bonds3

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

[4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide (PubChem CID 57036482) has the molecular formula C8H8F3N5 and a molecular weight of 231.18 g/mol. Its IUPAC name is [4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide
PubChem CID57036482
Molecular FormulaC8H8F3N5
Molecular Weight231.18 g/mol
Exact Mass231.07
IUPAC Name[4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide
SMILESCCNc1cc(C(F)(F)F)nc(NC#N)n1
InChIInChI=1S/C8H8F3N5/c1-2-13-6-3-5(8(9,10)11)15-7(16-6)14-4-12/h3H,2H2,1H3,(H2,13,14,15,16)
InChIKeyVSCSFOKPPXYWMY-UHFFFAOYSA-N
XLogP1.82
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.82
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide?
The IUPAC name of [4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide (CID 57036482) is [4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide?
The canonical SMILES for [4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide is CCNc1cc(C(F)(F)F)nc(NC#N)n1.
What is the InChIKey of [4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide?
The InChIKey is VSCSFOKPPXYWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5/c1-2-13-6-3-5(8(9,10)11)15-7(16-6)14-4-12/h3H,2H2,1H3,(H2,13,14,15,16).
What are the key properties of [4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide?
[4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide has a molecular weight of 231.18 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 57036482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).