ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

C16H18F2N2O3 — CID 51109706

IUPACethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1ccc(F)cc1F
InChIInChI=1S/C16H18F2N2O3/c1-5-23-15(21)13-9(2)19(3)16(22)20(4)14(13)11-7-6-10(17)8-12(11)18/h6-8,14H,5H2,1-4H3
InChIKeyOBXOSCGWPHSLJF-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.84
Rot. Bonds3

About ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (PubChem CID 51109706) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
PubChem CID51109706
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Nameethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1ccc(F)cc1F
InChIInChI=1S/C16H18F2N2O3/c1-5-23-15(21)13-9(2)19(3)16(22)20(4)14(13)11-7-6-10(17)8-12(11)18/h6-8,14H,5H2,1-4H3
InChIKeyOBXOSCGWPHSLJF-UHFFFAOYSA-N
XLogP2.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (CID 51109706) is ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1ccc(F)cc1F.
What is the InChIKey of ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The InChIKey is OBXOSCGWPHSLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-5-23-15(21)13-9(2)19(3)16(22)20(4)14(13)11-7-6-10(17)8-12(11)18/h6-8,14H,5H2,1-4H3.
What are the key properties of ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51109706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).