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

C9H8F3N3O2 — CID 170798522

IUPAC4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide
SMILESNC(=O)CC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)7-5(2-1-3-6(13)16)8(17)15-4-14-7/h1-2,4H,3H2,(H2,13,16)(H,14,15,17)
InChIKeyOURUNJMICFYDBO-UHFFFAOYSA-N
MW247.18 g/mol
LogP0.68
Rot. Bonds3

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

4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide (PubChem CID 170798522) has the molecular formula C9H8F3N3O2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide.

Molecular Properties

Compound Name4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide
PubChem CID170798522
Molecular FormulaC9H8F3N3O2
Molecular Weight247.18 g/mol
Exact Mass247.06
IUPAC Name4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide
SMILESNC(=O)CC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)7-5(2-1-3-6(13)16)8(17)15-4-14-7/h1-2,4H,3H2,(H2,13,16)(H,14,15,17)
InChIKeyOURUNJMICFYDBO-UHFFFAOYSA-N
XLogP0.68
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide?
The IUPAC name of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide (CID 170798522) is 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide.
What is the SMILES notation for 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide?
The canonical SMILES for 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide is NC(=O)CC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide?
The InChIKey is OURUNJMICFYDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O2/c10-9(11,12)7-5(2-1-3-6(13)16)8(17)15-4-14-7/h1-2,4H,3H2,(H2,13,16)(H,14,15,17).
What are the key properties of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide?
4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide has a molecular weight of 247.18 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide is sourced from PubChem (CID 170798522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).