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

C15H13ClF3N3O3 — CID 15346139

IUPAC3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C15H13ClF3N3O3/c1-3-25-20-8-9-6-10(4-5-11(9)16)22-13(23)7-12(15(17,18)19)21(2)14(22)24/h4-8H,3H2,1-2H3/b20-8+
InChIKeyDTUKSVNGGDJUCO-DNTJNYDQSA-N
MW375.73 g/mol
LogP2.58
Rot. Bonds4

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

3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15346139) has the molecular formula C15H13ClF3N3O3 and a molecular weight of 375.73 g/mol. Its IUPAC name is 3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15346139
Molecular FormulaC15H13ClF3N3O3
Molecular Weight375.73 g/mol
Exact Mass375.06
IUPAC Name3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C15H13ClF3N3O3/c1-3-25-20-8-9-6-10(4-5-11(9)16)22-13(23)7-12(15(17,18)19)21(2)14(22)24/h4-8H,3H2,1-2H3/b20-8+
InChIKeyDTUKSVNGGDJUCO-DNTJNYDQSA-N
XLogP2.58
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.73
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15346139) is 3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of 3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is DTUKSVNGGDJUCO-DNTJNYDQSA-N. The full InChI is InChI=1S/C15H13ClF3N3O3/c1-3-25-20-8-9-6-10(4-5-11(9)16)22-13(23)7-12(15(17,18)19)21(2)14(22)24/h4-8H,3H2,1-2H3/b20-8+.
What are the key properties of 3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 375.73 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15346139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).