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

C19H7Cl3F9N3O — CID 139907589

IUPAC2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1c(Cl)c(C(F)(F)F)nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H7Cl3F9N3O/c20-8-4-9(21)6-10(5-8)34-15(35)13(22)14(19(29,30)31)33-16(34)32-12-2-1-7(17(23,24)25)3-11(12)18(26,27)28/h1-6H,(H,32,33)
InChIKeyFAHZJTFUFNZKKI-UHFFFAOYSA-N
MW570.63 g/mol
LogP7.99
Rot. Bonds3

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

2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139907589) has the molecular formula C19H7Cl3F9N3O and a molecular weight of 570.63 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139907589
Molecular FormulaC19H7Cl3F9N3O
Molecular Weight570.63 g/mol
Exact Mass568.95
IUPAC Name2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1c(Cl)c(C(F)(F)F)nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H7Cl3F9N3O/c20-8-4-9(21)6-10(5-8)34-15(35)13(22)14(19(29,30)31)33-16(34)32-12-2-1-7(17(23,24)25)3-11(12)18(26,27)28/h1-6H,(H,32,33)
InChIKeyFAHZJTFUFNZKKI-UHFFFAOYSA-N
XLogP7.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one (CID 139907589) is 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one is O=c1c(Cl)c(C(F)(F)F)nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)n1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is FAHZJTFUFNZKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H7Cl3F9N3O/c20-8-4-9(21)6-10(5-8)34-15(35)13(22)14(19(29,30)31)33-16(34)32-12-2-1-7(17(23,24)25)3-11(12)18(26,27)28/h1-6H,(H,32,33).
What are the key properties of 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 570.63 g/mol, XLogP of 7.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139907589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).