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

C15H14ClFN2O3 — CID 135987207

IUPACethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate
SMILESCCOC(=O)CCc1cc(=O)[nH]c(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C15H14ClFN2O3/c1-2-22-14(21)6-4-10-8-13(20)19-15(18-10)9-3-5-11(16)12(17)7-9/h3,5,7-8H,2,4,6H2,1H3,(H,18,19,20)
InChIKeyXHUDIRHJDRKJPS-UHFFFAOYSA-N
MW324.74 g/mol
LogP2.73
Rot. Bonds5

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

ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate (PubChem CID 135987207) has the molecular formula C15H14ClFN2O3 and a molecular weight of 324.74 g/mol. Its IUPAC name is ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate
PubChem CID135987207
Molecular FormulaC15H14ClFN2O3
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Nameethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate
SMILESCCOC(=O)CCc1cc(=O)[nH]c(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C15H14ClFN2O3/c1-2-22-14(21)6-4-10-8-13(20)19-15(18-10)9-3-5-11(16)12(17)7-9/h3,5,7-8H,2,4,6H2,1H3,(H,18,19,20)
InChIKeyXHUDIRHJDRKJPS-UHFFFAOYSA-N
XLogP2.73
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Chlorophenyl)-6-methyl-4-pyrimidinol
CID 135473093
2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one
CID 135473108
2-(4-Chloro-phenyl)-6-methoxymethyl-pyrimidin-4-ol
CID 135473144
2-(3-chloro-4-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one
CID 135418978
ethyl 2-[6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidin-5-yl]acetate
CID 136328934
5-Butyl-2-(4-chlorophenyl)-6-methylpyrimidin-4(1H)-one
CID 135419066
2-(4-chloro-3-fluorophenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 55218177
2-(5-chloro-2-fluorophenyl)-4-methoxy-1H-pyrimidin-6-one
CID 117841229
2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135813633
ethyl 4-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]butanoate
CID 135987214
2-(4-chloro-3-fluorophenyl)-4-(4-fluorophenyl)-1H-pyrimidin-6-one
CID 135987217
methyl 2-(4-chlorophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 136479679

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate (CID 135987207) is ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate is CCOC(=O)CCc1cc(=O)[nH]c(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate?
The InChIKey is XHUDIRHJDRKJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3/c1-2-22-14(21)6-4-10-8-13(20)19-15(18-10)9-3-5-11(16)12(17)7-9/h3,5,7-8H,2,4,6H2,1H3,(H,18,19,20).
What are the key properties of ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate?
ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate has a molecular weight of 324.74 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]propanoate is sourced from PubChem (CID 135987207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).