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

C17H10ClF4N3O3 — CID 18403007

IUPAC3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESNc1ccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)cc1
InChIInChI=1S/C17H10ClF4N3O3/c18-10-5-11(19)12(6-13(10)28-9-3-1-8(23)2-4-9)25-15(26)7-14(17(20,21)22)24-16(25)27/h1-7H,23H2,(H,24,27)
InChIKeyTXVGCKAFLBCRTP-UHFFFAOYSA-N
MW415.73 g/mol
LogP3.71
Rot. Bonds3

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

3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 18403007) has the molecular formula C17H10ClF4N3O3 and a molecular weight of 415.73 g/mol. Its IUPAC name is 3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID18403007
Molecular FormulaC17H10ClF4N3O3
Molecular Weight415.73 g/mol
Exact Mass415.03
IUPAC Name3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESNc1ccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)cc1
InChIInChI=1S/C17H10ClF4N3O3/c18-10-5-11(19)12(6-13(10)28-9-3-1-8(23)2-4-9)25-15(26)7-14(17(20,21)22)24-16(25)27/h1-7H,23H2,(H,24,27)
InChIKeyTXVGCKAFLBCRTP-UHFFFAOYSA-N
XLogP3.71
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.73
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 18403007) is 3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is Nc1ccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)cc1.
What is the InChIKey of 3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is TXVGCKAFLBCRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF4N3O3/c18-10-5-11(19)12(6-13(10)28-9-3-1-8(23)2-4-9)25-15(26)7-14(17(20,21)22)24-16(25)27/h1-7H,23H2,(H,24,27).
What are the key properties of 3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 415.73 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 18403007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).