ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate

C31H32Cl2N4O8 — CID 158787080

IUPACethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(-n2c(=O)[nH]c(C)c(C)c2=O)ccc1Cl.CCOC(=O)c1cc(-n2c(=O)c(C)c(C)n(C)c2=O)ccc1Cl
InChIInChI=1S/C16H17ClN2O4.C15H15ClN2O4/c1-5-23-15(21)12-8-11(6-7-13(12)17)19-14(20)9(2)10(3)18(4)16(19)22;1-4-22-14(20)11-7-10(5-6-12(11)16)18-13(19)8(2)9(3)17-15(18)21/h6-8H,5H2,1-4H3;5-7H,4H2,1-3H3,(H,17,21)
InChIKeyIRUYAGWQCBSNFR-UHFFFAOYSA-N
MW659.52 g/mol
LogP3.96
Rot. Bonds6

About ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate

ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate (PubChem CID 158787080) has the molecular formula C31H32Cl2N4O8 and a molecular weight of 659.52 g/mol. Its IUPAC name is ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate
PubChem CID158787080
Molecular FormulaC31H32Cl2N4O8
Molecular Weight659.52 g/mol
Exact Mass658.16
IUPAC Nameethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(-n2c(=O)[nH]c(C)c(C)c2=O)ccc1Cl.CCOC(=O)c1cc(-n2c(=O)c(C)c(C)n(C)c2=O)ccc1Cl
InChIInChI=1S/C16H17ClN2O4.C15H15ClN2O4/c1-5-23-15(21)12-8-11(6-7-13(12)17)19-14(20)9(2)10(3)18(4)16(19)22;1-4-22-14(20)11-7-10(5-6-12(11)16)18-13(19)8(2)9(3)17-15(18)21/h6-8H,5H2,1-4H3;5-7H,4H2,1-3H3,(H,17,21)
InChIKeyIRUYAGWQCBSNFR-UHFFFAOYSA-N
XLogP3.96
TPSA151.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate with MolForge

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Related Compounds

methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate
CID 139225097
ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50884704
ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 4996794
4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid
CID 18381517
ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate
CID 83143326
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate
CID 118904901
ethyl 5-chloro-4-(3,4-dichlorophenyl)-1,6-dimethyl-2-oxopyridine-3-carboxylate
CID 169258499
3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009633
ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 23330093
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate?
The IUPAC name of ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate (CID 158787080) is ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate.
What is the SMILES notation for ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate?
The canonical SMILES for ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate is CCOC(=O)c1cc(-n2c(=O)[nH]c(C)c(C)c2=O)ccc1Cl.CCOC(=O)c1cc(-n2c(=O)c(C)c(C)n(C)c2=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate?
The InChIKey is IRUYAGWQCBSNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4.C15H15ClN2O4/c1-5-23-15(21)12-8-11(6-7-13(12)17)19-14(20)9(2)10(3)18(4)16(19)22;1-4-22-14(20)11-7-10(5-6-12(11)16)18-13(19)8(2)9(3)17-15(18)21/h6-8H,5H2,1-4H3;5-7H,4H2,1-3H3,(H,17,21).
What are the key properties of ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate?
ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate has a molecular weight of 659.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate is sourced from PubChem (CID 158787080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).