2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

C19H18F3N4O4+ — CID 73451453

IUPAC2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCOC1=CC=NC2=[N+](C)C(=O)N(CC(=O)Nc3ccc(C(F)(F)F)cc3)C(=O)C12
InChIInChI=1S/C19H17F3N4O4/c1-3-30-13-8-9-23-16-15(13)17(28)26(18(29)25(16)2)10-14(27)24-12-6-4-11(5-7-12)19(20,21)22/h4-9,15H,3,10H2,1-2H3/p+1
InChIKeyZQTMIVWPCPTXEC-UHFFFAOYSA-O
MW423.37 g/mol
LogP2.27
Rot. Bonds5

About 2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 73451453) has the molecular formula C19H18F3N4O4+ and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID73451453
Molecular FormulaC19H18F3N4O4+
Molecular Weight423.37 g/mol
Exact Mass423.13
IUPAC Name2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCOC1=CC=NC2=[N+](C)C(=O)N(CC(=O)Nc3ccc(C(F)(F)F)cc3)C(=O)C12
InChIInChI=1S/C19H17F3N4O4/c1-3-30-13-8-9-23-16-15(13)17(28)26(18(29)25(16)2)10-14(27)24-12-6-4-11(5-7-12)19(20,21)22/h4-9,15H,3,10H2,1-2H3/p+1
InChIKeyZQTMIVWPCPTXEC-UHFFFAOYSA-O
XLogP2.27
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-ethoxy-6-ethyl-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-(4-ethylphenyl)acetamide
CID 73451365
N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide
CID 74512810
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175
2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46671942
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7662101
2-(4-aminopiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119907372
2-(3-ethyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43936078
2-(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 75447288
ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
CID 142688452
ethyl 1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperidine-3-carboxylate
CID 4525369
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 90542359
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 84563116

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (CID 73451453) is 2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is CCOC1=CC=NC2=[N+](C)C(=O)N(CC(=O)Nc3ccc(C(F)(F)F)cc3)C(=O)C12.
What is the InChIKey of 2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZQTMIVWPCPTXEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17F3N4O4/c1-3-30-13-8-9-23-16-15(13)17(28)26(18(29)25(16)2)10-14(27)24-12-6-4-11(5-7-12)19(20,21)22/h4-9,15H,3,10H2,1-2H3/p+1.
What are the key properties of 2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 423.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 73451453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).