methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate

C20H14F4N4O2 — CID 144998404

IUPACmethyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate
SMILES[H]/N=C(/c1ccc(C(=O)OC)cc1Nc1ncc(-c2ccccc2F)cn1)C(F)(F)F
InChIInChI=1S/C20H14F4N4O2/c1-30-18(29)11-6-7-14(17(25)20(22,23)24)16(8-11)28-19-26-9-12(10-27-19)13-4-2-3-5-15(13)21/h2-10,25H,1H3,(H,26,27,28)/b25-17-
InChIKeyMCCRIEBCERIZED-UQQQWYQISA-N
MW418.35 g/mol
LogP4.74
Rot. Bonds5

About methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate

methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate (PubChem CID 144998404) has the molecular formula C20H14F4N4O2 and a molecular weight of 418.35 g/mol. Its IUPAC name is methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate
PubChem CID144998404
Molecular FormulaC20H14F4N4O2
Molecular Weight418.35 g/mol
Exact Mass418.11
IUPAC Namemethyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate
SMILES[H]/N=C(/c1ccc(C(=O)OC)cc1Nc1ncc(-c2ccccc2F)cn1)C(F)(F)F
InChIInChI=1S/C20H14F4N4O2/c1-30-18(29)11-6-7-14(17(25)20(22,23)24)16(8-11)28-19-26-9-12(10-27-19)13-4-2-3-5-15(13)21/h2-10,25H,1H3,(H,26,27,28)/b25-17-
InChIKeyMCCRIEBCERIZED-UQQQWYQISA-N
XLogP4.74
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate?
The IUPAC name of methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate (CID 144998404) is methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate.
What is the SMILES notation for methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate?
The canonical SMILES for methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate is [H]/N=C(/c1ccc(C(=O)OC)cc1Nc1ncc(-c2ccccc2F)cn1)C(F)(F)F.
What is the InChIKey of methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate?
The InChIKey is MCCRIEBCERIZED-UQQQWYQISA-N. The full InChI is InChI=1S/C20H14F4N4O2/c1-30-18(29)11-6-7-14(17(25)20(22,23)24)16(8-11)28-19-26-9-12(10-27-19)13-4-2-3-5-15(13)21/h2-10,25H,1H3,(H,26,27,28)/b25-17-.
What are the key properties of methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate?
methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate has a molecular weight of 418.35 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethanimidoyl)benzoate is sourced from PubChem (CID 144998404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).