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

C15H9ClF9N3O — CID 18549220

IUPAC2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCn1c(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C15H9ClF9N3O/c1-2-28-11(29)9(16)10(15(23,24)25)27-12(28)26-8-4-3-6(13(17,18)19)5-7(8)14(20,21)22/h3-5H,2H2,1H3,(H,26,27)
InChIKeyZRXXWNAJWMMGLZ-UHFFFAOYSA-N
MW453.69 g/mol
LogP5.72
Rot. Bonds3

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

2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 18549220) has the molecular formula C15H9ClF9N3O and a molecular weight of 453.69 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID18549220
Molecular FormulaC15H9ClF9N3O
Molecular Weight453.69 g/mol
Exact Mass453.03
IUPAC Name2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCn1c(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C15H9ClF9N3O/c1-2-28-11(29)9(16)10(15(23,24)25)27-12(28)26-8-4-3-6(13(17,18)19)5-7(8)14(20,21)22/h3-5H,2H2,1H3,(H,26,27)
InChIKeyZRXXWNAJWMMGLZ-UHFFFAOYSA-N
XLogP5.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 55.72
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-ethyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one (CID 18549220) is 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one is CCn1c(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)c(Cl)c1=O.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is ZRXXWNAJWMMGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF9N3O/c1-2-28-11(29)9(16)10(15(23,24)25)27-12(28)26-8-4-3-6(13(17,18)19)5-7(8)14(20,21)22/h3-5H,2H2,1H3,(H,26,27).
What are the key properties of 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one?
2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 453.69 g/mol, XLogP of 5.72, 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-ethyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 18549220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).