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

C21H22FN5O2 — CID 19148993

IUPAC2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(Nc3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C21H22FN5O2/c1-13(2)11-29-21(28)14-3-7-16(8-4-14)26-19-18(23)20(25-12-24-19)27-17-9-5-15(22)6-10-17/h3-10,12-13H,11,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyAGWKLSNCYVBEOQ-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.50
Rot. Bonds7

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

2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19148993) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID19148993
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(Nc3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C21H22FN5O2/c1-13(2)11-29-21(28)14-3-7-16(8-4-14)26-19-18(23)20(25-12-24-19)27-17-9-5-15(22)6-10-17/h3-10,12-13H,11,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyAGWKLSNCYVBEOQ-UHFFFAOYSA-N
XLogP4.50
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19149560
2-methylpropyl 4-[[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533278
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-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149588
2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533876
ethyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528920
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
4-N,6-N-bis(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19148988

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate (CID 19148993) is 2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate is CC(C)COC(=O)c1ccc(Nc2ncnc(Nc3ccc(F)cc3)c2N)cc1.
What is the InChIKey of 2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is AGWKLSNCYVBEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-13(2)11-29-21(28)14-3-7-16(8-4-14)26-19-18(23)20(25-12-24-19)27-17-9-5-15(22)6-10-17/h3-10,12-13H,11,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate?
2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 395.44 g/mol, XLogP of 4.50, 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-fluoroanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19148993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).