3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C14H10ClF4N3O3 — CID 21462903

IUPAC3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C14H10ClF4N3O3/c1-2-25-20-6-7-3-10(9(16)4-8(7)15)22-12(23)5-11(14(17,18)19)21-13(22)24/h3-6H,2H2,1H3,(H,21,24)/b20-6+
InChIKeyNAJUCXPEHOLGPC-CGOBSMCZSA-N
MW379.70 g/mol
LogP2.71
Rot. Bonds4

About 3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 21462903) has the molecular formula C14H10ClF4N3O3 and a molecular weight of 379.70 g/mol. Its IUPAC name is 3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID21462903
Molecular FormulaC14H10ClF4N3O3
Molecular Weight379.70 g/mol
Exact Mass379.03
IUPAC Name3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C14H10ClF4N3O3/c1-2-25-20-6-7-3-10(9(16)4-8(7)15)22-12(23)5-11(14(17,18)19)21-13(22)24/h3-6H,2H2,1H3,(H,21,24)/b20-6+
InChIKeyNAJUCXPEHOLGPC-CGOBSMCZSA-N
XLogP2.71
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.70
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 21462903) is 3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is CCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl.
What is the InChIKey of 3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is NAJUCXPEHOLGPC-CGOBSMCZSA-N. The full InChI is InChI=1S/C14H10ClF4N3O3/c1-2-25-20-6-7-3-10(9(16)4-8(7)15)22-12(23)5-11(14(17,18)19)21-13(22)24/h3-6H,2H2,1H3,(H,21,24)/b20-6+.
What are the key properties of 3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 379.70 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 21462903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).