4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide

C10H10F3N3O — CID 123731251

IUPAC4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide
SMILESCC(=CC(=O)NCc1ncccn1)C(F)(F)F
InChIInChI=1S/C10H10F3N3O/c1-7(10(11,12)13)5-9(17)16-6-8-14-3-2-4-15-8/h2-5H,6H2,1H3,(H,16,17)
InChIKeyPMLJYPOMJBFHPP-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.60
Rot. Bonds3

About 4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide

4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide (PubChem CID 123731251) has the molecular formula C10H10F3N3O and a molecular weight of 245.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide
PubChem CID123731251
Molecular FormulaC10H10F3N3O
Molecular Weight245.20 g/mol
Exact Mass245.08
IUPAC Name4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide
SMILESCC(=CC(=O)NCc1ncccn1)C(F)(F)F
InChIInChI=1S/C10H10F3N3O/c1-7(10(11,12)13)5-9(17)16-6-8-14-3-2-4-15-8/h2-5H,6H2,1H3,(H,16,17)
InChIKeyPMLJYPOMJBFHPP-UHFFFAOYSA-N
XLogP1.60
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide?
The IUPAC name of 4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide (CID 123731251) is 4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide.
What is the SMILES notation for 4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide?
The canonical SMILES for 4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide is CC(=CC(=O)NCc1ncccn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide?
The InChIKey is PMLJYPOMJBFHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O/c1-7(10(11,12)13)5-9(17)16-6-8-14-3-2-4-15-8/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide?
4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide has a molecular weight of 245.20 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methyl-N-(pyrimidin-2-ylmethyl)but-2-enamide is sourced from PubChem (CID 123731251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).