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

C16H13Cl2F3N2O4 — CID 134117131

IUPACethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(C(F)(F)F)cc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C16H13Cl2F3N2O4/c1-2-27-14(25)8-22-12(16(19,20)21)6-13(24)23(15(22)26)7-9-3-4-10(17)11(18)5-9/h3-6H,2,7-8H2,1H3
InChIKeyWTCVGQGYBOSLSN-UHFFFAOYSA-N
MW425.19 g/mol
LogP2.95
Rot. Bonds5

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

ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate (PubChem CID 134117131) has the molecular formula C16H13Cl2F3N2O4 and a molecular weight of 425.19 g/mol. Its IUPAC name is ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate
PubChem CID134117131
Molecular FormulaC16H13Cl2F3N2O4
Molecular Weight425.19 g/mol
Exact Mass424.02
IUPAC Nameethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(C(F)(F)F)cc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C16H13Cl2F3N2O4/c1-2-27-14(25)8-22-12(16(19,20)21)6-13(24)23(15(22)26)7-9-3-4-10(17)11(18)5-9/h3-6H,2,7-8H2,1H3
InChIKeyWTCVGQGYBOSLSN-UHFFFAOYSA-N
XLogP2.95
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate with MolForge

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Related Compounds

2-[3-[(3,4-Dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid
CID 15084539
2-[3-[(3,4-Dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid
CID 15084563
Ethyl 2-[3-[(3,4-dichlorophenyl)methylamino]-2-oxo-1-pyridinyl]acetate
CID 127028430
3-[(2,3-Dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 141914181
Ethyl 2-[3-(3,4-dichlorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetate
CID 4294754
ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate
CID 138969267
3-[(3,4-Dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134114703
3-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 134114704
3-[(3,4-Dichlorophenyl)methyl]-1-propyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134117130
Methyl 2-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]acetate
CID 86694917
Ethyl 2-[1-[(4-chlorophenyl)methyl]-6-iodo-2,4-dioxo-7,8-dihydroquinazolin-3-yl]acetate
CID 89635273
2-[(3,4-dichlorophenyl)methyl-(6-oxo-1H-pyridine-2-carbonyl)amino]propyl acetate
CID 118084112

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate (CID 134117131) is ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate is CCOC(=O)Cn1c(C(F)(F)F)cc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate?
The InChIKey is WTCVGQGYBOSLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2O4/c1-2-27-14(25)8-22-12(16(19,20)21)6-13(24)23(15(22)26)7-9-3-4-10(17)11(18)5-9/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate?
ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate has a molecular weight of 425.19 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate is sourced from PubChem (CID 134117131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).