5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C10H12F3N3O — CID 170496354

IUPAC5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCNCCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C10H12F3N3O/c1-14-5-3-2-4-7-8(10(11,12)13)15-6-16-9(7)17/h2,4,6,14H,3,5H2,1H3,(H,15,16,17)
InChIKeyDPTNAUBNGASCGQ-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.41
Rot. Bonds4

About 5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 170496354) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID170496354
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCNCCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C10H12F3N3O/c1-14-5-3-2-4-7-8(10(11,12)13)15-6-16-9(7)17/h2,4,6,14H,3,5H2,1H3,(H,15,16,17)
InChIKeyDPTNAUBNGASCGQ-UHFFFAOYSA-N
XLogP1.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.41
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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Related Compounds

5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 176190069
4-(2-fluoropropan-2-yl)-5-methyl-1H-pyrimidin-6-one
CID 135627621
5-fluoro-4-prop-1-en-2-yl-1H-pyrimidin-6-one
CID 155726200
5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-1H-pyrimidin-6-one
CID 166841813
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-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169455771
S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate
CID 169457824
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal
CID 169459590
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 5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 170496354) is 5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is CNCCC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is DPTNAUBNGASCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-14-5-3-2-4-7-8(10(11,12)13)15-6-16-9(7)17/h2,4,6,14H,3,5H2,1H3,(H,15,16,17).
What are the key properties of 5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 247.22 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 170496354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).