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

C9H7F3N2O3 — CID 170484155

IUPAC4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid
SMILESO=C(O)CC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H7F3N2O3/c10-9(11,12)7-5(2-1-3-6(15)16)8(17)14-4-13-7/h1-2,4H,3H2,(H,15,16)(H,13,14,17)
InChIKeyITSWKOBBLKDYEJ-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.28
Rot. Bonds3

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

4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid (PubChem CID 170484155) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid.

Molecular Properties

Compound Name4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid
PubChem CID170484155
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC Name4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid
SMILESO=C(O)CC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H7F3N2O3/c10-9(11,12)7-5(2-1-3-6(15)16)8(17)14-4-13-7/h1-2,4H,3H2,(H,15,16)(H,13,14,17)
InChIKeyITSWKOBBLKDYEJ-UHFFFAOYSA-N
XLogP1.28
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-hydroxyprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169453848
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid
CID 169460823
5-(3-aminoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169464105
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide
CID 169482312
5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 170477164
4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal
CID 170482461
5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 170487524
methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
CID 170501498
ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
CID 170796748
4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide
CID 170798522
4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile
CID 170800298
4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid
CID 170483047

Frequently Asked Questions

What is the IUPAC name of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid?
The IUPAC name of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid (CID 170484155) is 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid.
What is the SMILES notation for 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid?
The canonical SMILES for 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid is O=C(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-enoic acid?
The InChIKey is ITSWKOBBLKDYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3/c10-9(11,12)7-5(2-1-3-6(15)16)8(17)14-4-13-7/h1-2,4H,3H2,(H,15,16)(H,13,14,17).
What are the key properties of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid?
4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid has a molecular weight of 248.16 g/mol, XLogP of 1.28, 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-enoic acid is sourced from PubChem (CID 170484155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).