ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate

C17H20N2O4 — CID 11674094

IUPACethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1ccc(=O)n(Cc2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C17H20N2O4/c1-4-23-16(21)11-18-6-5-15(20)19(17(18)22)10-14-8-12(2)7-13(3)9-14/h5-9H,4,10-11H2,1-3H3
InChIKeyVHKLAPZRWAFEQN-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.24
Rot. Bonds5

About ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate

ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate (PubChem CID 11674094) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate
PubChem CID11674094
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1ccc(=O)n(Cc2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C17H20N2O4/c1-4-23-16(21)11-18-6-5-15(20)19(17(18)22)10-14-8-12(2)7-13(3)9-14/h5-9H,4,10-11H2,1-3H3
InChIKeyVHKLAPZRWAFEQN-UHFFFAOYSA-N
XLogP1.24
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate (CID 11674094) is ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate is CCOC(=O)Cn1ccc(=O)n(Cc2cc(C)cc(C)c2)c1=O.
What is the InChIKey of ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate?
The InChIKey is VHKLAPZRWAFEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-23-16(21)11-18-6-5-15(20)19(17(18)22)10-14-8-12(2)7-13(3)9-14/h5-9H,4,10-11H2,1-3H3.
What are the key properties of ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate?
ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate has a molecular weight of 316.36 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate is sourced from PubChem (CID 11674094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).