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

C14H7Cl2F6N3O — CID 139907579

IUPAC5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(Nc2cc(C(F)(F)F)ccc2Cl)nc(C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C14H7Cl2F6N3O/c1-2-25-11(26)9(16)10(14(20,21)22)24-12(25)23-8-5-6(13(17,18)19)3-4-7(8)15/h2-5H,1H2,(H,23,24)
InChIKeyUKPCMXSYULNJAA-UHFFFAOYSA-N
MW418.12 g/mol
LogP5.43
Rot. Bonds3

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

5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139907579) has the molecular formula C14H7Cl2F6N3O and a molecular weight of 418.12 g/mol. Its IUPAC name is 5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139907579
Molecular FormulaC14H7Cl2F6N3O
Molecular Weight418.12 g/mol
Exact Mass416.99
IUPAC Name5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(Nc2cc(C(F)(F)F)ccc2Cl)nc(C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C14H7Cl2F6N3O/c1-2-25-11(26)9(16)10(14(20,21)22)24-12(25)23-8-5-6(13(17,18)19)3-4-7(8)15/h2-5H,1H2,(H,23,24)
InChIKeyUKPCMXSYULNJAA-UHFFFAOYSA-N
XLogP5.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.12
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[4-chloro-2,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907577
2-(4-bromo-2-fluoroanilino)-5-chloro-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907662
5-chloro-2-[2,4-dibromo-3,5-bis(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907506
[[2,4-bis(trifluoromethyl)phenyl]-[[5-chloro-1-ethenyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl] 2,2-dimethylpropanoate
CID 139907513
2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907589
2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549230
2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549220
2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907582
2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 18549221
2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one
CID 159250957
2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methoxypyridine-2,5-diamine
CID 43261475
4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 83152925

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (CID 139907579) is 5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is C=Cn1c(Nc2cc(C(F)(F)F)ccc2Cl)nc(C(F)(F)F)c(Cl)c1=O.
What is the InChIKey of 5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is UKPCMXSYULNJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F6N3O/c1-2-25-11(26)9(16)10(14(20,21)22)24-12(25)23-8-5-6(13(17,18)19)3-4-7(8)15/h2-5H,1H2,(H,23,24).
What are the key properties of 5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 418.12 g/mol, XLogP of 5.43, 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-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139907579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).