5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

C15H5Br2ClF9N3O — CID 139907506

IUPAC5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(Nc2cc(C(F)(F)F)c(Br)c(C(F)(F)F)c2Br)nc(C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C15H5Br2ClF9N3O/c1-2-30-11(31)9(18)10(15(25,26)27)29-12(30)28-5-3-4(13(19,20)21)7(16)6(8(5)17)14(22,23)24/h2-3H,1H2,(H,28,29)
InChIKeyHXXKVWBMJWPMRO-UHFFFAOYSA-N
MW609.47 g/mol
LogP7.32
Rot. Bonds3

About 5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139907506) has the molecular formula C15H5Br2ClF9N3O and a molecular weight of 609.47 g/mol. Its IUPAC name is 5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139907506
Molecular FormulaC15H5Br2ClF9N3O
Molecular Weight609.47 g/mol
Exact Mass606.83
IUPAC Name5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(Nc2cc(C(F)(F)F)c(Br)c(C(F)(F)F)c2Br)nc(C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C15H5Br2ClF9N3O/c1-2-30-11(31)9(18)10(15(25,26)27)29-12(30)28-5-3-4(13(19,20)21)7(16)6(8(5)17)14(22,23)24/h2-3H,1H2,(H,28,29)
InChIKeyHXXKVWBMJWPMRO-UHFFFAOYSA-N
XLogP7.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.47
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (CID 139907506) is 5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is C=Cn1c(Nc2cc(C(F)(F)F)c(Br)c(C(F)(F)F)c2Br)nc(C(F)(F)F)c(Cl)c1=O.
What is the InChIKey of 5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is HXXKVWBMJWPMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5Br2ClF9N3O/c1-2-30-11(31)9(18)10(15(25,26)27)29-12(30)28-5-3-4(13(19,20)21)7(16)6(8(5)17)14(22,23)24/h2-3H,1H2,(H,28,29).
What are the key properties of 5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 609.47 g/mol, XLogP of 7.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139907506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).