ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C14H14ClFN2O3 — CID 170921060

IUPACethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(CCl)=NC(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C14H14ClFN2O3/c1-2-21-13(19)11-10(7-15)17-14(20)18-12(11)8-3-5-9(16)6-4-8/h3-6,11-12H,2,7H2,1H3,(H,18,20)
InChIKeyYGCQKXAYUNPQDP-UHFFFAOYSA-N
MW312.73 g/mol
LogP2.45
Rot. Bonds4

About ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170921060) has the molecular formula C14H14ClFN2O3 and a molecular weight of 312.73 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170921060
Molecular FormulaC14H14ClFN2O3
Molecular Weight312.73 g/mol
Exact Mass312.07
IUPAC Nameethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(CCl)=NC(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C14H14ClFN2O3/c1-2-21-13(19)11-10(7-15)17-14(20)18-12(11)8-3-5-9(16)6-4-8/h3-6,11-12H,2,7H2,1H3,(H,18,20)
InChIKeyYGCQKXAYUNPQDP-UHFFFAOYSA-N
XLogP2.45
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91459388
ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91071103
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
benzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90914936
ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 101256670
cyclohexylmethyl 6-(4-aminophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91592333
(3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91024280
ethyl 4-ethyl-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123471883
ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123418250
ethyl (4R,5S)-4-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40769218
ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 3732923
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170921060) is ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(CCl)=NC(=O)NC1c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YGCQKXAYUNPQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O3/c1-2-21-13(19)11-10(7-15)17-14(20)18-12(11)8-3-5-9(16)6-4-8/h3-6,11-12H,2,7H2,1H3,(H,18,20).
What are the key properties of ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 312.73 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170921060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).