2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

C13H7BrClF4N3O — CID 139907662

IUPAC2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(Nc2ccc(Br)cc2F)nc(C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C13H7BrClF4N3O/c1-2-22-11(23)9(15)10(13(17,18)19)21-12(22)20-8-4-3-6(14)5-7(8)16/h2-5H,1H2,(H,20,21)
InChIKeyMQSDNAYNMCALQY-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.66
Rot. Bonds3

About 2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139907662) has the molecular formula C13H7BrClF4N3O and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139907662
Molecular FormulaC13H7BrClF4N3O
Molecular Weight412.57 g/mol
Exact Mass410.94
IUPAC Name2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(Nc2ccc(Br)cc2F)nc(C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C13H7BrClF4N3O/c1-2-22-11(23)9(15)10(13(17,18)19)21-12(22)20-8-4-3-6(14)5-7(8)16/h2-5H,1H2,(H,20,21)
InChIKeyMQSDNAYNMCALQY-UHFFFAOYSA-N
XLogP4.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (CID 139907662) is 2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is C=Cn1c(Nc2ccc(Br)cc2F)nc(C(F)(F)F)c(Cl)c1=O.
What is the InChIKey of 2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is MQSDNAYNMCALQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF4N3O/c1-2-22-11(23)9(15)10(13(17,18)19)21-12(22)20-8-4-3-6(14)5-7(8)16/h2-5H,1H2,(H,20,21).
What are the key properties of 2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 412.57 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139907662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).