2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide

C19H19F4N3O4 — CID 162543211

IUPAC2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOC/C(=N\C(=O)c1cc(=O)[nH]c(C(C)(C)C)n1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C19H19F4N3O4/c1-18(2,3)17-25-12(8-15(27)26-17)16(28)24-13(9-29-4)10-5-6-14(11(20)7-10)30-19(21,22)23/h5-8H,9H2,1-4H3,(H,25,26,27)/b24-13+
InChIKeyFTVPXNDSKJUDSU-ZMOGYAJESA-N
MW429.37 g/mol
LogP3.38
Rot. Bonds5

About 2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide

2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 162543211) has the molecular formula C19H19F4N3O4 and a molecular weight of 429.37 g/mol. Its IUPAC name is 2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID162543211
Molecular FormulaC19H19F4N3O4
Molecular Weight429.37 g/mol
Exact Mass429.13
IUPAC Name2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOC/C(=N\C(=O)c1cc(=O)[nH]c(C(C)(C)C)n1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C19H19F4N3O4/c1-18(2,3)17-25-12(8-15(27)26-17)16(28)24-13(9-29-4)10-5-6-14(11(20)7-10)30-19(21,22)23/h5-8H,9H2,1-4H3,(H,25,26,27)/b24-13+
InChIKeyFTVPXNDSKJUDSU-ZMOGYAJESA-N
XLogP3.38
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one
CID 135133798
N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982938
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide
CID 137045712
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
CID 146009340
4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 149210702
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide
CID 137045842
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137029079
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045717
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045768
2-(dimethylamino)-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302195
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide
CID 137029067
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045826

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide (CID 162543211) is 2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide is COC/C(=N\C(=O)c1cc(=O)[nH]c(C(C)(C)C)n1)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is FTVPXNDSKJUDSU-ZMOGYAJESA-N. The full InChI is InChI=1S/C19H19F4N3O4/c1-18(2,3)17-25-12(8-15(27)26-17)16(28)24-13(9-29-4)10-5-6-14(11(20)7-10)30-19(21,22)23/h5-8H,9H2,1-4H3,(H,25,26,27)/b24-13+.
What are the key properties of 2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide?
2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 429.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethylidene]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 162543211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).