ethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate

C22H19F3N6O2 — CID 18469956

IUPACethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccc(C(F)(F)F)cn2)nc1-c1ccccc1C#N
InChIInChI=1S/C22H19F3N6O2/c1-2-33-20(32)17-13-30-21(31-19(17)16-6-4-3-5-14(16)11-26)28-10-9-27-18-8-7-15(12-29-18)22(23,24)25/h3-8,12-13H,2,9-10H2,1H3,(H,27,29)(H,28,30,31)
InChIKeyWEHWFEUGQWFZMY-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.13
Rot. Bonds8

About ethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate

ethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 18469956) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is ethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate
PubChem CID18469956
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Nameethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccc(C(F)(F)F)cn2)nc1-c1ccccc1C#N
InChIInChI=1S/C22H19F3N6O2/c1-2-33-20(32)17-13-30-21(31-19(17)16-6-4-3-5-14(16)11-26)28-10-9-27-18-8-7-15(12-29-18)22(23,24)25/h3-8,12-13H,2,9-10H2,1H3,(H,27,29)(H,28,30,31)
InChIKeyWEHWFEUGQWFZMY-UHFFFAOYSA-N
XLogP4.13
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate (CID 18469956) is ethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNc2ccc(C(F)(F)F)cn2)nc1-c1ccccc1C#N.
What is the InChIKey of ethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is WEHWFEUGQWFZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-2-33-20(32)17-13-30-21(31-19(17)16-6-4-3-5-14(16)11-26)28-10-9-27-18-8-7-15(12-29-18)22(23,24)25/h3-8,12-13H,2,9-10H2,1H3,(H,27,29)(H,28,30,31).
What are the key properties of ethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate?
ethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 456.43 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyanophenyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 18469956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).