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

C10H9F3N2O3 — CID 170501498

IUPACmethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
SMILESCOC(=O)CC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C10H9F3N2O3/c1-18-7(16)4-2-3-6-8(10(11,12)13)14-5-15-9(6)17/h2-3,5H,4H2,1H3,(H,14,15,17)
InChIKeyHKOMYZIHVJMNHB-UHFFFAOYSA-N
MW262.19 g/mol
LogP1.37
Rot. Bonds3

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

methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate (PubChem CID 170501498) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
PubChem CID170501498
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Namemethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
SMILESCOC(=O)CC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C10H9F3N2O3/c1-18-7(16)4-2-3-6-8(10(11,12)13)14-5-15-9(6)17/h2-3,5H,4H2,1H3,(H,14,15,17)
InChIKeyHKOMYZIHVJMNHB-UHFFFAOYSA-N
XLogP1.37
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135850586
2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136758159
N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808518
methyl 4-(2-methylpyrimidin-5-yl)but-3-enoate
CID 170500325
ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate
CID 170796469
methyl 4-(5-hydroxy-6-oxo-1H-pyridin-3-yl)but-3-enoate
CID 170500633
methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate
CID 170501687
methyl 4-(1H-pyrazol-4-yl)but-3-enoate
CID 170500267
methyl 4-(4-oxo-1H-pyridin-2-yl)but-3-enoate
CID 170500382
3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170501796
methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate
CID 170501385
methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate
CID 170500339

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate?
The IUPAC name of methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate (CID 170501498) is methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate.
What is the SMILES notation for methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate?
The canonical SMILES for methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate is COC(=O)CC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate?
The InChIKey is HKOMYZIHVJMNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c1-18-7(16)4-2-3-6-8(10(11,12)13)14-5-15-9(6)17/h2-3,5H,4H2,1H3,(H,14,15,17).
What are the key properties of methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate?
methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate has a molecular weight of 262.19 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate is sourced from PubChem (CID 170501498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).