3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C12H8Cl2F3N3O2 — CID 18365916

IUPAC3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(N)c(Cl)cc2Cl)c1=O
InChIInChI=1S/C12H8Cl2F3N3O2/c1-19-9(12(15,16)17)4-10(21)20(11(19)22)8-3-7(18)5(13)2-6(8)14/h2-4H,18H2,1H3
InChIKeyXOFWQQIDOULUTM-UHFFFAOYSA-N
MW354.12 g/mol
LogP2.44
Rot. Bonds1

About 3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18365916) has the molecular formula C12H8Cl2F3N3O2 and a molecular weight of 354.12 g/mol. Its IUPAC name is 3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18365916
Molecular FormulaC12H8Cl2F3N3O2
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Name3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(N)c(Cl)cc2Cl)c1=O
InChIInChI=1S/C12H8Cl2F3N3O2/c1-19-9(12(15,16)17)4-10(21)20(11(19)22)8-3-7(18)5(13)2-6(8)14/h2-4H,18H2,1H3
InChIKeyXOFWQQIDOULUTM-UHFFFAOYSA-N
XLogP2.44
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18365916) is 3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(N)c(Cl)cc2Cl)c1=O.
What is the InChIKey of 3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is XOFWQQIDOULUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O2/c1-19-9(12(15,16)17)4-10(21)20(11(19)22)8-3-7(18)5(13)2-6(8)14/h2-4H,18H2,1H3.
What are the key properties of 3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 354.12 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18365916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).