methyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate

C17H18Cl2N2O4 — CID 86694914

IUPACmethyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(=O)cc(Cl)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H18Cl2N2O4/c1-17(2,15(23)25-3)10-21-14(22)8-13(19)20(16(21)24)9-11-4-6-12(18)7-5-11/h4-8H,9-10H2,1-3H3
InChIKeyYJQJGTSWJSGMMJ-UHFFFAOYSA-N
MW385.25 g/mol
LogP2.56
Rot. Bonds5

About methyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate

methyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate (PubChem CID 86694914) has the molecular formula C17H18Cl2N2O4 and a molecular weight of 385.25 g/mol. Its IUPAC name is methyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate
PubChem CID86694914
Molecular FormulaC17H18Cl2N2O4
Molecular Weight385.25 g/mol
Exact Mass384.06
IUPAC Namemethyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(=O)cc(Cl)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H18Cl2N2O4/c1-17(2,15(23)25-3)10-21-14(22)8-13(19)20(16(21)24)9-11-4-6-12(18)7-5-11/h4-8H,9-10H2,1-3H3
InChIKeyYJQJGTSWJSGMMJ-UHFFFAOYSA-N
XLogP2.56
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate (CID 86694914) is methyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1c(=O)cc(Cl)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate?
The InChIKey is YJQJGTSWJSGMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O4/c1-17(2,15(23)25-3)10-21-14(22)8-13(19)20(16(21)24)9-11-4-6-12(18)7-5-11/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate?
methyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 385.25 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chloro-3-[(4-chlorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 86694914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).