1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

C13H9BrF5N3O3 — CID 19103940

IUPAC1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESNn1c(C(F)(F)F)cc(=O)n(-c2cc(OCCF)c(Br)cc2F)c1=O
InChIInChI=1S/C13H9BrF5N3O3/c14-6-3-7(16)8(4-9(6)25-2-1-15)21-11(23)5-10(13(17,18)19)22(20)12(21)24/h3-5H,1-2,20H2
InChIKeyZKFHLDZWHWKSLN-UHFFFAOYSA-N
MW430.13 g/mol
LogP1.98
Rot. Bonds4

About 1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 19103940) has the molecular formula C13H9BrF5N3O3 and a molecular weight of 430.13 g/mol. Its IUPAC name is 1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID19103940
Molecular FormulaC13H9BrF5N3O3
Molecular Weight430.13 g/mol
Exact Mass428.97
IUPAC Name1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESNn1c(C(F)(F)F)cc(=O)n(-c2cc(OCCF)c(Br)cc2F)c1=O
InChIInChI=1S/C13H9BrF5N3O3/c14-6-3-7(16)8(4-9(6)25-2-1-15)21-11(23)5-10(13(17,18)19)22(20)12(21)24/h3-5H,1-2,20H2
InChIKeyZKFHLDZWHWKSLN-UHFFFAOYSA-N
XLogP1.98
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.13
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 19103940) is 1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Nn1c(C(F)(F)F)cc(=O)n(-c2cc(OCCF)c(Br)cc2F)c1=O.
What is the InChIKey of 1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is ZKFHLDZWHWKSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF5N3O3/c14-6-3-7(16)8(4-9(6)25-2-1-15)21-11(23)5-10(13(17,18)19)22(20)12(21)24/h3-5H,1-2,20H2.
What are the key properties of 1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 430.13 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 19103940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).