ethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate

C19H15F3N4O2 — CID 90353093

IUPACethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)cc1
InChIInChI=1S/C19H15F3N4O2/c1-2-28-18(27)12-5-7-14(8-6-12)24-16-10-15(19(20,21)22)25-17(26-16)13-4-3-9-23-11-13/h3-11H,2H2,1H3,(H,24,25,26)
InChIKeyMOUSRHQKCMQNOA-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.48
Rot. Bonds5

About ethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 90353093) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is ethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate
PubChem CID90353093
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Nameethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)cc1
InChIInChI=1S/C19H15F3N4O2/c1-2-28-18(27)12-5-7-14(8-6-12)24-16-10-15(19(20,21)22)25-17(26-16)13-4-3-9-23-11-13/h3-11H,2H2,1H3,(H,24,25,26)
InChIKeyMOUSRHQKCMQNOA-UHFFFAOYSA-N
XLogP4.48
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate (CID 90353093) is ethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is MOUSRHQKCMQNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-2-28-18(27)12-5-7-14(8-6-12)24-16-10-15(19(20,21)22)25-17(26-16)13-4-3-9-23-11-13/h3-11H,2H2,1H3,(H,24,25,26).
What are the key properties of ethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 388.35 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 90353093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).