4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide

C9H6F3N3O — CID 170473388

IUPAC4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide
SMILESNC(=O)CC#Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)8-14-4-6(5-15-8)2-1-3-7(13)16/h4-5H,3H2,(H2,13,16)
InChIKeyYBMSQSNXECBSLP-UHFFFAOYSA-N
MW229.16 g/mol
LogP0.72
Rot. Bonds1

About 4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide

4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide (PubChem CID 170473388) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide
PubChem CID170473388
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide
SMILESNC(=O)CC#Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)8-14-4-6(5-15-8)2-1-3-7(13)16/h4-5H,3H2,(H2,13,16)
InChIKeyYBMSQSNXECBSLP-UHFFFAOYSA-N
XLogP0.72
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoropyrimidin-5-yl)but-3-ynamide
CID 170472464
4-(2-methoxypyrimidin-5-yl)but-3-ynamide
CID 170472712
4-(2-ethoxypyrimidin-5-yl)but-3-ynamide
CID 170473023
5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid
CID 170473449
4-(6-amino-5-methyl-3-pyridinyl)but-3-ynamide
CID 170472675
4-(2,6-difluoro-4-pyridinyl)but-3-ynamide
CID 170474131
4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide
CID 170473673
4-(5-amino-3-pyridinyl)but-3-ynamide
CID 170472473
4-(1-tert-butylpyrazol-4-yl)but-3-ynamide
CID 170473000
4-pyrimidin-2-ylbut-3-ynamide
CID 170472431
6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170473118
4-(4-chlorophenyl)but-3-ynamide
CID 170472446

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide?
The IUPAC name of 4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide (CID 170473388) is 4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide.
What is the SMILES notation for 4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide?
The canonical SMILES for 4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide is NC(=O)CC#Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of 4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide?
The InChIKey is YBMSQSNXECBSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c10-9(11,12)8-14-4-6(5-15-8)2-1-3-7(13)16/h4-5H,3H2,(H2,13,16).
What are the key properties of 4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide?
4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide has a molecular weight of 229.16 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide is sourced from PubChem (CID 170473388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).