2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate

C22H22F3N5O2 — CID 19149560

IUPAC2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2N)cc1
InChIInChI=1S/C22H22F3N5O2/c1-13(2)11-32-21(31)14-3-7-16(8-4-14)29-19-18(26)20(28-12-27-19)30-17-9-5-15(6-10-17)22(23,24)25/h3-10,12-13H,11,26H2,1-2H3,(H2,27,28,29,30)
InChIKeyNNTPLORMFDGQKU-UHFFFAOYSA-N
MW445.45 g/mol
LogP5.38
Rot. Bonds7

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

2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate (PubChem CID 19149560) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
PubChem CID19149560
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2N)cc1
InChIInChI=1S/C22H22F3N5O2/c1-13(2)11-32-21(31)14-3-7-16(8-4-14)29-19-18(26)20(28-12-27-19)30-17-9-5-15(6-10-17)22(23,24)25/h3-10,12-13H,11,26H2,1-2H3,(H2,27,28,29,30)
InChIKeyNNTPLORMFDGQKU-UHFFFAOYSA-N
XLogP5.38
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19148993
2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149588
2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 19143174
2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22546040
2-methylpropyl 4-[[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533278
ethyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528920
ethyl 4-[[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22545595
2-methylpropyl 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzoate
CID 23477346
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate
CID 19149539
2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 22545832

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate (CID 19149560) is 2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate is CC(C)COC(=O)c1ccc(Nc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2N)cc1.
What is the InChIKey of 2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is NNTPLORMFDGQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-13(2)11-32-21(31)14-3-7-16(8-4-14)29-19-18(26)20(28-12-27-19)30-17-9-5-15(6-10-17)22(23,24)25/h3-10,12-13H,11,26H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate?
2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 445.45 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19149560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).