methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate

C19H15F3N4O2 — CID 112905463

IUPACmethyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C19H15F3N4O2/c1-28-17(27)12-6-2-4-8-14(12)25-18-23-11-10-16(26-18)24-15-9-5-3-7-13(15)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyWSJOFVUXRSNOOF-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.77
Rot. Bonds5

About methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate

methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate (PubChem CID 112905463) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
PubChem CID112905463
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Namemethyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C19H15F3N4O2/c1-28-17(27)12-6-2-4-8-14(12)25-18-23-11-10-16(26-18)24-15-9-5-3-7-13(15)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyWSJOFVUXRSNOOF-UHFFFAOYSA-N
XLogP4.77
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
N-[4-[[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905487
4-N-(2-methoxy-5-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112905023
2-N-(4-methoxyphenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112904768
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112889930
methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112904407
methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112905761
N-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905461

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate (CID 112905463) is methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nccc(Nc2ccccc2C(F)(F)F)n1.
What is the InChIKey of methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate?
The InChIKey is WSJOFVUXRSNOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-28-17(27)12-6-2-4-8-14(12)25-18-23-11-10-16(26-18)24-15-9-5-3-7-13(15)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26).
What are the key properties of methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate has a molecular weight of 388.35 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112905463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).