N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide

C11H12F3N3O2 — CID 170489291

IUPACN-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C11H12F3N3O2/c1-7(18)15-5-3-2-4-8-9(11(12,13)14)16-6-17-10(8)19/h2,4,6H,3,5H2,1H3,(H,15,18)(H,16,17,19)
InChIKeyCYEFZGMOEAXPSL-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.33
Rot. Bonds4

About N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide

N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide (PubChem CID 170489291) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide
PubChem CID170489291
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC NameN-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C11H12F3N3O2/c1-7(18)15-5-3-2-4-8-9(11(12,13)14)16-6-17-10(8)19/h2,4,6H,3,5H2,1H3,(H,15,18)(H,16,17,19)
InChIKeyCYEFZGMOEAXPSL-UHFFFAOYSA-N
XLogP1.33
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide?
The IUPAC name of N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide (CID 170489291) is N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide.
What is the SMILES notation for N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide?
The canonical SMILES for N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide is CC(=O)NCCC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide?
The InChIKey is CYEFZGMOEAXPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-7(18)15-5-3-2-4-8-9(11(12,13)14)16-6-17-10(8)19/h2,4,6H,3,5H2,1H3,(H,15,18)(H,16,17,19).
What are the key properties of N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide?
N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide has a molecular weight of 275.23 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide is sourced from PubChem (CID 170489291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).