2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

C17H10Cl2F3N3O — CID 135925086

IUPAC2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccc(C(F)(F)F)c2)nc(Nc2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C17H10Cl2F3N3O/c18-12-5-4-11(7-13(12)19)23-16-24-14(8-15(26)25-16)9-2-1-3-10(6-9)17(20,21)22/h1-8H,(H2,23,24,25,26)
InChIKeyVWRLXLUUGUKSTQ-UHFFFAOYSA-N
MW400.19 g/mol
LogP5.51
Rot. Bonds3

About 2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 135925086) has the molecular formula C17H10Cl2F3N3O and a molecular weight of 400.19 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID135925086
Molecular FormulaC17H10Cl2F3N3O
Molecular Weight400.19 g/mol
Exact Mass399.02
IUPAC Name2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccc(C(F)(F)F)c2)nc(Nc2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C17H10Cl2F3N3O/c18-12-5-4-11(7-13(12)19)23-16-24-14(8-15(26)25-16)9-2-1-3-10(6-9)17(20,21)22/h1-8H,(H2,23,24,25,26)
InChIKeyVWRLXLUUGUKSTQ-UHFFFAOYSA-N
XLogP5.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.19
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 135925086) is 2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2cccc(C(F)(F)F)c2)nc(Nc2ccc(Cl)c(Cl)c2)[nH]1.
What is the InChIKey of 2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is VWRLXLUUGUKSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3N3O/c18-12-5-4-11(7-13(12)19)23-16-24-14(8-15(26)25-16)9-2-1-3-10(6-9)17(20,21)22/h1-8H,(H2,23,24,25,26).
What are the key properties of 2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 400.19 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135925086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).