3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide

C8H6F3N3O2 — CID 169482312

IUPAC3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide
SMILESNC(=O)C=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H6F3N3O2/c9-8(10,11)6-4(1-2-5(12)15)7(16)14-3-13-6/h1-3H,(H2,12,15)(H,13,14,16)
InChIKeyASDACTWHDKPXBY-UHFFFAOYSA-N
MW233.15 g/mol
LogP0.29
Rot. Bonds2

About 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide

3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide (PubChem CID 169482312) has the molecular formula C8H6F3N3O2 and a molecular weight of 233.15 g/mol. Its IUPAC name is 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide
PubChem CID169482312
Molecular FormulaC8H6F3N3O2
Molecular Weight233.15 g/mol
Exact Mass233.04
IUPAC Name3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide
SMILESNC(=O)C=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H6F3N3O2/c9-8(10,11)6-4(1-2-5(12)15)7(16)14-3-13-6/h1-3H,(H2,12,15)(H,13,14,16)
InChIKeyASDACTWHDKPXBY-UHFFFAOYSA-N
XLogP0.29
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 176190069
5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-1H-pyrimidin-6-one
CID 166841813
5-fluoro-7,8-dihydro-3H-quinazolin-4-one
CID 175701927
5-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1H-pyrimidin-6-one
CID 137262447
5-[(E)-1-fluoroprop-1-enyl]-4-methyl-1H-pyrimidin-6-one
CID 142610499
5-(3-hydroxyprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169453848
5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169455771
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal
CID 169459590
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid
CID 169460823
5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169462315
5-(3-aminoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169464105
N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]acetamide
CID 169466068

Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide (CID 169482312) is 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide is NC(=O)C=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide?
The InChIKey is ASDACTWHDKPXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O2/c9-8(10,11)6-4(1-2-5(12)15)7(16)14-3-13-6/h1-3H,(H2,12,15)(H,13,14,16).
What are the key properties of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide?
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide has a molecular weight of 233.15 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 169482312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).