ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

C22H14F9N3O3 — CID 139907517

IUPACethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(Nc3ccc(C(F)(F)F)cc3C(F)(F)F)nc(C(F)(F)F)cc2=O)cc1
InChIInChI=1S/C22H14F9N3O3/c1-2-37-18(36)11-3-6-13(7-4-11)34-17(35)10-16(22(29,30)31)33-19(34)32-15-8-5-12(20(23,24)25)9-14(15)21(26,27)28/h3-10H,2H2,1H3,(H,32,33)
InChIKeyPWXWJDVKCLNNMQ-UHFFFAOYSA-N
MW539.35 g/mol
LogP6.21
Rot. Bonds5

About ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (PubChem CID 139907517) has the molecular formula C22H14F9N3O3 and a molecular weight of 539.35 g/mol. Its IUPAC name is ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
PubChem CID139907517
Molecular FormulaC22H14F9N3O3
Molecular Weight539.35 g/mol
Exact Mass539.09
IUPAC Nameethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(Nc3ccc(C(F)(F)F)cc3C(F)(F)F)nc(C(F)(F)F)cc2=O)cc1
InChIInChI=1S/C22H14F9N3O3/c1-2-37-18(36)11-3-6-13(7-4-11)34-17(35)10-16(22(29,30)31)33-19(34)32-15-8-5-12(20(23,24)25)9-14(15)21(26,27)28/h3-10H,2H2,1H3,(H,32,33)
InChIKeyPWXWJDVKCLNNMQ-UHFFFAOYSA-N
XLogP6.21
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.35
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (CID 139907517) is ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(Nc3ccc(C(F)(F)F)cc3C(F)(F)F)nc(C(F)(F)F)cc2=O)cc1.
What is the InChIKey of ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The InChIKey is PWXWJDVKCLNNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F9N3O3/c1-2-37-18(36)11-3-6-13(7-4-11)34-17(35)10-16(22(29,30)31)33-19(34)32-15-8-5-12(20(23,24)25)9-14(15)21(26,27)28/h3-10H,2H2,1H3,(H,32,33).
What are the key properties of ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate has a molecular weight of 539.35 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is sourced from PubChem (CID 139907517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).