methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate

C19H15ClF3N5O2 — CID 19146267

IUPACmethyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1N
InChIInChI=1S/C19H15ClF3N5O2/c1-30-18(29)11-4-2-3-5-14(11)28-17-15(24)16(25-9-26-17)27-10-6-7-13(20)12(8-10)19(21,22)23/h2-9H,24H2,1H3,(H2,25,26,27,28)
InChIKeySGOZLNSWWQGFKJ-UHFFFAOYSA-N
MW437.81 g/mol
LogP5.00
Rot. Bonds5

About methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate

methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate (PubChem CID 19146267) has the molecular formula C19H15ClF3N5O2 and a molecular weight of 437.81 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
PubChem CID19146267
Molecular FormulaC19H15ClF3N5O2
Molecular Weight437.81 g/mol
Exact Mass437.09
IUPAC Namemethyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1N
InChIInChI=1S/C19H15ClF3N5O2/c1-30-18(29)11-4-2-3-5-14(11)28-17-15(24)16(25-9-26-17)27-10-6-7-13(20)12(8-10)19(21,22)23/h2-9H,24H2,1H3,(H2,25,26,27,28)
InChIKeySGOZLNSWWQGFKJ-UHFFFAOYSA-N
XLogP5.00
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.81
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
4-N-(2-chlorophenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19147954
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153044
methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
CID 19146204
methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 22544319
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19146769
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
6-chloro-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 23477599
methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 19135033
methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate
CID 19146230
N'-[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-2-carbohydrazide
CID 19151977
4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22547312

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate (CID 19146267) is methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is SGOZLNSWWQGFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O2/c1-30-18(29)11-4-2-3-5-14(11)28-17-15(24)16(25-9-26-17)27-10-6-7-13(20)12(8-10)19(21,22)23/h2-9H,24H2,1H3,(H2,25,26,27,28).
What are the key properties of methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 437.81 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19146267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).