methyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate

C20H17FN4O4 — CID 22060860

IUPACmethyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)OC)c3)n2)c1
InChIInChI=1S/C20H17FN4O4/c1-28-18(26)12-5-3-7-14(9-12)23-17-16(21)11-22-20(25-17)24-15-8-4-6-13(10-15)19(27)29-2/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyULSFBOWOPUUTFH-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.68
Rot. Bonds6

About methyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate

methyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 22060860) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID22060860
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Namemethyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)OC)c3)n2)c1
InChIInChI=1S/C20H17FN4O4/c1-28-18(26)12-5-3-7-14(9-12)23-17-16(21)11-22-20(25-17)24-15-8-4-6-13(10-15)19(27)29-2/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyULSFBOWOPUUTFH-UHFFFAOYSA-N
XLogP3.68
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate (CID 22060860) is methyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)OC)c3)n2)c1.
What is the InChIKey of methyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is ULSFBOWOPUUTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-28-18(26)12-5-3-7-14(9-12)23-17-16(21)11-22-20(25-17)24-15-8-4-6-13(10-15)19(27)29-2/h3-11H,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 396.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-2-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22060860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).