2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C18H21F3N2O4 — CID 2936393

IUPAC2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O4/c1-4-26-9-10-27-16(24)14-11(2)23(3)17(25)22-15(14)12-5-7-13(8-6-12)18(19,20)21/h5-8,15H,4,9-10H2,1-3H3,(H,22,25)
InChIKeyNWSMBTBQIADDNF-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.26
Rot. Bonds6

About 2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2936393) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2936393
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O4/c1-4-26-9-10-27-16(24)14-11(2)23(3)17(25)22-15(14)12-5-7-13(8-6-12)18(19,20)21/h5-8,15H,4,9-10H2,1-3H3,(H,22,25)
InChIKeyNWSMBTBQIADDNF-UHFFFAOYSA-N
XLogP3.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 2936393) is 2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NWSMBTBQIADDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-4-26-9-10-27-16(24)14-11(2)23(3)17(25)22-15(14)12-5-7-13(8-6-12)18(19,20)21/h5-8,15H,4,9-10H2,1-3H3,(H,22,25).
What are the key properties of 2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 386.37 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2936393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).