ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate

C9H9F3N2O4 — CID 169084304

IUPACethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C9H9F3N2O4/c1-2-18-6(15)4-14-3-5(9(10,11)12)7(16)13-8(14)17/h3H,2,4H2,1H3,(H,13,16,17)
InChIKeyPMSGGMIJMLCGQQ-UHFFFAOYSA-N
MW266.17 g/mol
LogP0.12
Rot. Bonds3

About ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate

ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate (PubChem CID 169084304) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate
PubChem CID169084304
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Nameethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C9H9F3N2O4/c1-2-18-6(15)4-14-3-5(9(10,11)12)7(16)13-8(14)17/h3H,2,4H2,1H3,(H,13,16,17)
InChIKeyPMSGGMIJMLCGQQ-UHFFFAOYSA-N
XLogP0.12
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(5-cyano-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetate
CID 2822103
Ethyl 2-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetate
CID 746586
1(2H)-pyrimidineacetic acid, 5-fluoro-3,4-dihydro-2,4-dioxo-, methyl ester
CID 637881
Ethyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 565853
1(2H)-Pyrimidineacetic acid, 3,4-dihydro-2,4-dioxo-5-fluoro-, pentyl ester
CID 3075295
ethyl 2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)acetate
CID 14118332
2-[[2,4-Dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methoxy]ethyl acetate
CID 15954382
Methyl 2-(5-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetate
CID 3757668
Methyl 2-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]acetate
CID 12370692
N1-tert-butyloxycarbonylmethylthymine
CID 12162660
Allyl (5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetate
CID 376609
Ethyl 2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate
CID 13255658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate (CID 169084304) is ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate is CCOC(=O)Cn1cc(C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate?
The InChIKey is PMSGGMIJMLCGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c1-2-18-6(15)4-14-3-5(9(10,11)12)7(16)13-8(14)17/h3H,2,4H2,1H3,(H,13,16,17).
What are the key properties of ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate?
ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate has a molecular weight of 266.17 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate is sourced from PubChem (CID 169084304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).