ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate

C17H19F3N2O3 — CID 3095908

IUPACethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(c2ccc(C)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C17H19F3N2O3/c1-5-25-15(24)13-11(3)22(4)16(17(18,19)20,21-14(13)23)12-8-6-10(2)7-9-12/h6-9H,5H2,1-4H3,(H,21,23)
InChIKeyBNCTXCLXFVOEHQ-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.61
Rot. Bonds3

About ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate

ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate (PubChem CID 3095908) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
PubChem CID3095908
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Nameethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(c2ccc(C)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C17H19F3N2O3/c1-5-25-15(24)13-11(3)22(4)16(17(18,19)20,21-14(13)23)12-8-6-10(2)7-9-12/h6-9H,5H2,1-4H3,(H,21,23)
InChIKeyBNCTXCLXFVOEHQ-UHFFFAOYSA-N
XLogP2.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate (CID 3095908) is ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(c2ccc(C)cc2)(C(F)(F)F)NC1=O.
What is the InChIKey of ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is BNCTXCLXFVOEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-5-25-15(24)13-11(3)22(4)16(17(18,19)20,21-14(13)23)12-8-6-10(2)7-9-12/h6-9H,5H2,1-4H3,(H,21,23).
What are the key properties of ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate?
ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 356.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3095908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).