methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate

C24H20F3N3O2 — CID 58072714

IUPACmethyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate
SMILESCCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)OC)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C24H20F3N3O2/c1-4-17-9-6-15(13-28-17)7-10-19-21(5-2)29-14-30-22(19)16-8-11-18(23(31)32-3)20(12-16)24(25,26)27/h6,8-9,11-14H,4-5H2,1-3H3
InChIKeyZHHIXCHEULBICJ-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.87
Rot. Bonds4

About methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate

methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate (PubChem CID 58072714) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate
PubChem CID58072714
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Namemethyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate
SMILESCCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)OC)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C24H20F3N3O2/c1-4-17-9-6-15(13-28-17)7-10-19-21(5-2)29-14-30-22(19)16-8-11-18(23(31)32-3)20(12-16)24(25,26)27/h6,8-9,11-14H,4-5H2,1-3H3
InChIKeyZHHIXCHEULBICJ-UHFFFAOYSA-N
XLogP4.87
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate with MolForge

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Related Compounds

Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(piperidin-1-ylmethyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411135
4-[2-(4-Pyridinylamino)-4-pyrimidinyl]benzoic acid
CID 44453853
4-(2-Aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid
CID 164612452
2-Cyclopentyl-4-pyrimidin-4-ylbenzoic acid
CID 164626365
3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]benzoic acid methyl ester
CID 11438191
5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid
CID 73295314
3'-Methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-carboxylic acid
CID 73297228
Methyl 4-(4-amino-6-(4-(1-(2-(dimethylamino)ethyl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidin-1-yl)pyrimidin-5-yl)benzoate
CID 89442534
Methyl 3'-methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-carboxylate
CID 90041495
4-(Difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307538
2-Methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307565

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate (CID 58072714) is methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate is CCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)OC)c(C(F)(F)F)c2)cn1.
What is the InChIKey of methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate?
The InChIKey is ZHHIXCHEULBICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-4-17-9-6-15(13-28-17)7-10-19-21(5-2)29-14-30-22(19)16-8-11-18(23(31)32-3)20(12-16)24(25,26)27/h6,8-9,11-14H,4-5H2,1-3H3.
What are the key properties of methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate?
methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate has a molecular weight of 439.44 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 58072714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).