ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate

C20H19FN4O2 — CID 112929509

IUPACethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(C)cc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H19FN4O2/c1-3-27-19(26)16-6-4-5-7-17(16)24-20-22-13(2)12-18(25-20)23-15-10-8-14(21)9-11-15/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyOZXWHNDFVUWXHX-UHFFFAOYSA-N
MW366.40 g/mol
LogP4.59
Rot. Bonds6

About ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112929509) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112929509
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Nameethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(C)cc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H19FN4O2/c1-3-27-19(26)16-6-4-5-7-17(16)24-20-22-13(2)12-18(25-20)23-15-10-8-14(21)9-11-15/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyOZXWHNDFVUWXHX-UHFFFAOYSA-N
XLogP4.59
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930767
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880
ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112907534
ethyl 2-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112908837
methyl 2-[[4-[4-(dimethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931594
ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate
CID 112925574
ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112920021
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325
ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112929509) is ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nc(C)cc(Nc2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is OZXWHNDFVUWXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-3-27-19(26)16-6-4-5-7-17(16)24-20-22-13(2)12-18(25-20)23-15-10-8-14(21)9-11-15/h4-12H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 366.40 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112929509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).