ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate

C16H16ClFN2O3 — CID 135987214

IUPACethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate
SMILESCCOC(=O)CCCc1cc(=O)[nH]c(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C16H16ClFN2O3/c1-2-23-15(22)5-3-4-11-9-14(21)20-16(19-11)10-6-7-12(17)13(18)8-10/h6-9H,2-5H2,1H3,(H,19,20,21)
InChIKeyRNDXAQMOBUUHGI-UHFFFAOYSA-N
MW338.77 g/mol
LogP3.12
Rot. Bonds6

About ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate

ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate (PubChem CID 135987214) has the molecular formula C16H16ClFN2O3 and a molecular weight of 338.77 g/mol. Its IUPAC name is ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate
PubChem CID135987214
Molecular FormulaC16H16ClFN2O3
Molecular Weight338.77 g/mol
Exact Mass338.08
IUPAC Nameethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate
SMILESCCOC(=O)CCCc1cc(=O)[nH]c(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C16H16ClFN2O3/c1-2-23-15(22)5-3-4-11-9-14(21)20-16(19-11)10-6-7-12(17)13(18)8-10/h6-9H,2-5H2,1H3,(H,19,20,21)
InChIKeyRNDXAQMOBUUHGI-UHFFFAOYSA-N
XLogP3.12
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-Chloro-phenyl)-7-hydroxy-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]-propionic acid ethyl ester
CID 651656
5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 135418965
5-Butyl-2-(4-chlorophenyl)-6-methylpyrimidin-4(1H)-one
CID 135419066
3-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 135969144
ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate
CID 135987207
2-(4-chloro-3-fluorophenyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 135971314
3-[2-(2-chloro-4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 136053820
2-(4-chloro-3-fluorophenyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136067868
2-(4-chloro-3-fluorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136142940
2-(4-chloro-3-fluorophenyl)-4-methyl-1H-pyrimidin-6-one
CID 136180844
2-(4-chloro-3-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one
CID 136180845
2-(4-chloro-3-fluorophenyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136180846

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate?
The IUPAC name of ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate (CID 135987214) is ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate is CCOC(=O)CCCc1cc(=O)[nH]c(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate?
The InChIKey is RNDXAQMOBUUHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O3/c1-2-23-15(22)5-3-4-11-9-14(21)20-16(19-11)10-6-7-12(17)13(18)8-10/h6-9H,2-5H2,1H3,(H,19,20,21).
What are the key properties of ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate?
ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate has a molecular weight of 338.77 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate is sourced from PubChem (CID 135987214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).