ethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C14H14F2N2O3 — CID 91351824

IUPACethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)NC1c1ccc(F)cc1F
InChIInChI=1S/C14H14F2N2O3/c1-3-21-13(19)11-7(2)17-14(20)18-12(11)9-5-4-8(15)6-10(9)16/h4-6,11-12H,3H2,1-2H3,(H,18,20)
InChIKeyCABURSBKHAUPAC-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.37
Rot. Bonds3

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

ethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91351824) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is ethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91351824
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Nameethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)NC1c1ccc(F)cc1F
InChIInChI=1S/C14H14F2N2O3/c1-3-21-13(19)11-7(2)17-14(20)18-12(11)9-5-4-8(15)6-10(9)16/h4-6,11-12H,3H2,1-2H3,(H,18,20)
InChIKeyCABURSBKHAUPAC-UHFFFAOYSA-N
XLogP2.37
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-(4-fluorophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-5-pyrimidinecarboxylate
CID 650029
(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
Ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (4a)
CID 57222749
Ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (4f)
CID 91074443
Ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (4b)
CID 91205111
methyl (4R,5S,6R)-1-ethyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 16759683
Ethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2831294
(4R,5R,6R)-1-ethyl-2-keto-6-methyl-4-phenyl-hexahydropyrimidine-5-carboxylic acid methyl ester
CID 16759634
Ethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 602920
Ethyl 4-(3-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2853828
Ethyl (3S)-3-(4,4-difluorocyclohexane-1-carboxamido)-3-phenylpropanoate
CID 20609968
Ethyl 6-methyl-4-(4-methylphenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (4l)
CID 91899695

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91351824) is ethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C)=NC(=O)NC1c1ccc(F)cc1F.
What is the InChIKey of ethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CABURSBKHAUPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-3-21-13(19)11-7(2)17-14(20)18-12(11)9-5-4-8(15)6-10(9)16/h4-6,11-12H,3H2,1-2H3,(H,18,20).
What are the key properties of ethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 296.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91351824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).