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

C8H5F3N2O3 — CID 169460823

IUPAC3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H5F3N2O3/c9-8(10,11)6-4(1-2-5(14)15)7(16)13-3-12-6/h1-3H,(H,14,15)(H,12,13,16)
InChIKeyNIMVKELKYMLVQI-UHFFFAOYSA-N
MW234.13 g/mol
LogP0.89
Rot. Bonds2

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

3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 169460823) has the molecular formula C8H5F3N2O3 and a molecular weight of 234.13 g/mol. Its IUPAC name is 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid
PubChem CID169460823
Molecular FormulaC8H5F3N2O3
Molecular Weight234.13 g/mol
Exact Mass234.03
IUPAC Name3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H5F3N2O3/c9-8(10,11)6-4(1-2-5(14)15)7(16)13-3-12-6/h1-3H,(H,14,15)(H,12,13,16)
InChIKeyNIMVKELKYMLVQI-UHFFFAOYSA-N
XLogP0.89
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 50.89
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

(2E)-3-(6-oxo-1,6-dihydropyrimidin-5-yl)prop-2-enoic acid
CID 14148579
(Z)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
CID 133619941
5-(3-hydroxyprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169453848
methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate
CID 169479438
ethyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate
CID 169480814
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide
CID 169482312
4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid
CID 170484155
3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
CID 131845485
(2E)-3-(6-Methyl-4-oxo-1,4-dihydropyrimidin-5-yl)prop-2-enoic acid
CID 136797922
3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
CID 169460308

Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid (CID 169460823) is 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid is O=C(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-enoic acid?
The InChIKey is NIMVKELKYMLVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O3/c9-8(10,11)6-4(1-2-5(14)15)7(16)13-3-12-6/h1-3H,(H,14,15)(H,12,13,16).
What are the key properties of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid?
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 234.13 g/mol, XLogP of 0.89, 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-enoic acid is sourced from PubChem (CID 169460823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).