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

C14H14F2N2O3 — CID 602920

IUPACethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2N2O3/c1-3-21-13(19)11-7(2)17-14(20)18-12(11)8-4-5-9(15)10(16)6-8/h4-6,12H,3H2,1-2H3,(H2,17,18,20)
InChIKeyNEQWLXWXJHQCPL-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.16
Rot. Bonds3

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

ethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 602920) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is ethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID602920
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Nameethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2N2O3/c1-3-21-13(19)11-7(2)17-14(20)18-12(11)8-4-5-9(15)10(16)6-8/h4-6,12H,3H2,1-2H3,(H2,17,18,20)
InChIKeyNEQWLXWXJHQCPL-UHFFFAOYSA-N
XLogP2.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 602920) is ethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NEQWLXWXJHQCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-3-21-13(19)11-7(2)17-14(20)18-12(11)8-4-5-9(15)10(16)6-8/h4-6,12H,3H2,1-2H3,(H2,17,18,20).
What are the key properties of ethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 296.27 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 602920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).