ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate

C14H13ClN2O4 — CID 138969267

IUPACethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)cc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C14H13ClN2O4/c1-2-21-13(19)8-17-12(18)7-11(16-14(17)20)9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3,(H,16,20)
InChIKeyRCSMQTHDFAYFBK-UHFFFAOYSA-N
MW308.72 g/mol
LogP1.42
Rot. Bonds4

About ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate

ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate (PubChem CID 138969267) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate
PubChem CID138969267
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Nameethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)cc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C14H13ClN2O4/c1-2-21-13(19)8-17-12(18)7-11(16-14(17)20)9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3,(H,16,20)
InChIKeyRCSMQTHDFAYFBK-UHFFFAOYSA-N
XLogP1.42
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate (CID 138969267) is ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate is CCOC(=O)Cn1c(=O)cc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate?
The InChIKey is RCSMQTHDFAYFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-2-21-13(19)8-17-12(18)7-11(16-14(17)20)9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3,(H,16,20).
What are the key properties of ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate?
ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate has a molecular weight of 308.72 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate is sourced from PubChem (CID 138969267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).