1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

C14H12ClF3N4O3 — CID 21462902

IUPAC1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)ccc1Cl
InChIInChI=1S/C14H12ClF3N4O3/c1-2-25-20-7-8-5-9(3-4-10(8)15)21-12(23)6-11(14(16,17)18)22(19)13(21)24/h3-7H,2,19H2,1H3/b20-7+
InChIKeyBATIBNVVZHSLDS-IFRROFPPSA-N
MW376.72 g/mol
LogP1.76
Rot. Bonds4

About 1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 21462902) has the molecular formula C14H12ClF3N4O3 and a molecular weight of 376.72 g/mol. Its IUPAC name is 1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID21462902
Molecular FormulaC14H12ClF3N4O3
Molecular Weight376.72 g/mol
Exact Mass376.06
IUPAC Name1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)ccc1Cl
InChIInChI=1S/C14H12ClF3N4O3/c1-2-25-20-7-8-5-9(3-4-10(8)15)21-12(23)6-11(14(16,17)18)22(19)13(21)24/h3-7H,2,19H2,1H3/b20-7+
InChIKeyBATIBNVVZHSLDS-IFRROFPPSA-N
XLogP1.76
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.72
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 15279942
1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15279943
3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15346137
3-(4-Chloro-3-methoxyaminomethylphenyl)-1-methyl-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 15346138
3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15346139
3-(4-Chloro-3-ethoxyaminomethylphenyl)-1-methyl-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 15346140
3-[4-Chloro-3-[[methoxy(methyl)amino]methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15346142
3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18740539
3-[4-Chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 18788060
3-[4-chloro-3-[(E)-(dimethylhydrazinylidene)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009610
3-[4-chloro-3-[(E)-hydroxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009615
2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile
CID 20657539

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 21462902) is 1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is CCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)ccc1Cl.
What is the InChIKey of 1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is BATIBNVVZHSLDS-IFRROFPPSA-N. The full InChI is InChI=1S/C14H12ClF3N4O3/c1-2-25-20-7-8-5-9(3-4-10(8)15)21-12(23)6-11(14(16,17)18)22(19)13(21)24/h3-7H,2,19H2,1H3/b20-7+.
What are the key properties of 1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 376.72 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 21462902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).