methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate

C9H9F3N2O4 — CID 137454045

IUPACmethyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(C(F)(F)F)cc(=O)n(C)c1=O
InChIInChI=1S/C9H9F3N2O4/c1-13-6(15)3-5(9(10,11)12)14(8(13)17)4-7(16)18-2/h3H,4H2,1-2H3
InChIKeyXSQRUFOKLFJXOO-UHFFFAOYSA-N
MW266.17 g/mol
LogP-0.26
Rot. Bonds2

About methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate

methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate (PubChem CID 137454045) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate
PubChem CID137454045
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Namemethyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(C(F)(F)F)cc(=O)n(C)c1=O
InChIInChI=1S/C9H9F3N2O4/c1-13-6(15)3-5(9(10,11)12)14(8(13)17)4-7(16)18-2/h3H,4H2,1-2H3
InChIKeyXSQRUFOKLFJXOO-UHFFFAOYSA-N
XLogP-0.26
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Isopropyl 2-(1-isopropoxycarbonylmethyl-6-methyl-2,4-di-oxo-1,2,3,4-tetrahydropyrimidin-3-yl)acetate
CID 12129796
(6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-3-pyrimidinyl)acetic acid methyl ester
CID 15047492
Dimethyl 2,2'-(5-fluoro-2,4-dioxopyrimidine-1,3(2H,4H)-diyl)diacetate
CID 13144373
ethyl 2-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]acetate
CID 21824419
Ethyl 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxo-1-pyridinyl]acetate
CID 134100780
2-[3-Methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid
CID 134104390
3-(2-methoxyethyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 172416520
Methyl 2-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)acetate
CID 161859570
2-(3,6-Dimethyl-2,4-dioxopyrimidin-1-yl)ethyl acetate
CID 15025796
2-(3,6-Dimethyl-2,4-dioxopyrimidin-1-yl)acetic acid
CID 25420487
Methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl-methylamino]acetate
CID 60705946
Methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl-propylamino]acetate
CID 61034787

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate (CID 137454045) is methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate is COC(=O)Cn1c(C(F)(F)F)cc(=O)n(C)c1=O.
What is the InChIKey of methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate?
The InChIKey is XSQRUFOKLFJXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c1-13-6(15)3-5(9(10,11)12)14(8(13)17)4-7(16)18-2/h3H,4H2,1-2H3.
What are the key properties of methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate?
methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate has a molecular weight of 266.17 g/mol, XLogP of -0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate is sourced from PubChem (CID 137454045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).