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

C19H15F3N4O2 — CID 112905576

IUPACmethyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C19H15F3N4O2/c1-28-17(27)12-2-6-14(7-3-12)24-16-10-11-23-18(26-16)25-15-8-4-13(5-9-15)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyCZCURXCOXFOMQZ-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.77
Rot. Bonds5

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

methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112905576) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
PubChem CID112905576
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Namemethyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C19H15F3N4O2/c1-28-17(27)12-2-6-14(7-3-12)24-16-10-11-23-18(26-16)25-15-8-4-13(5-9-15)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyCZCURXCOXFOMQZ-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 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 117091406
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
2-N-(3,5-dimethylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902638
1-[4-[[4-(4-tert-butylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903389
methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903365
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884257
methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112882760
methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905974

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate (CID 112905576) is methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is CZCURXCOXFOMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-28-17(27)12-2-6-14(7-3-12)24-16-10-11-23-18(26-16)25-15-8-4-13(5-9-15)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26).
What are the key properties of methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-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 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112905576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).