1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

C12H5Cl2F6N3O2S — CID 134106181

IUPAC1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESNn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(SC(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C12H5Cl2F6N3O2S/c13-4-1-2-5(8(14)9(4)26-12(18,19)20)22-7(24)3-6(11(15,16)17)23(21)10(22)25/h1-3H,21H2
InChIKeyWTARFBGORGAKAP-UHFFFAOYSA-N
MW440.15 g/mol
LogP3.65
Rot. Bonds2

About 1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 134106181) has the molecular formula C12H5Cl2F6N3O2S and a molecular weight of 440.15 g/mol. Its IUPAC name is 1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID134106181
Molecular FormulaC12H5Cl2F6N3O2S
Molecular Weight440.15 g/mol
Exact Mass438.94
IUPAC Name1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESNn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(SC(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C12H5Cl2F6N3O2S/c13-4-1-2-5(8(14)9(4)26-12(18,19)20)22-7(24)3-6(11(15,16)17)23(21)10(22)25/h1-3H,21H2
InChIKeyWTARFBGORGAKAP-UHFFFAOYSA-N
XLogP3.65
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.15
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 134106181) is 1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Nn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(SC(F)(F)F)c2Cl)c1=O.
What is the InChIKey of 1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is WTARFBGORGAKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2F6N3O2S/c13-4-1-2-5(8(14)9(4)26-12(18,19)20)22-7(24)3-6(11(15,16)17)23(21)10(22)25/h1-3H,21H2.
What are the key properties of 1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 440.15 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 134106181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).