2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide

C22H23BrN4O6 — CID 118906005

IUPAC2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cccc(OC)c1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIInChI=1S/C22H23BrN4O6/c1-24-20(28)13-7-6-8-15(29-2)18(13)33-21-14(23)11-25-22(27-21)26-12-9-16(30-3)19(32-5)17(10-12)31-4/h6-11H,1-5H3,(H,24,28)(H,25,26,27)
InChIKeyZTDQWRUBZXRKHQ-UHFFFAOYSA-N
MW519.35 g/mol
LogP4.17
Rot. Bonds9

About 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide

2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide (PubChem CID 118906005) has the molecular formula C22H23BrN4O6 and a molecular weight of 519.35 g/mol. Its IUPAC name is 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide
PubChem CID118906005
Molecular FormulaC22H23BrN4O6
Molecular Weight519.35 g/mol
Exact Mass518.08
IUPAC Name2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cccc(OC)c1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIInChI=1S/C22H23BrN4O6/c1-24-20(28)13-7-6-8-15(29-2)18(13)33-21-14(23)11-25-22(27-21)26-12-9-16(30-3)19(32-5)17(10-12)31-4/h6-11H,1-5H3,(H,24,28)(H,25,26,27)
InChIKeyZTDQWRUBZXRKHQ-UHFFFAOYSA-N
XLogP4.17
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.35
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide?
The IUPAC name of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide (CID 118906005) is 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide?
The canonical SMILES for 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide is CNC(=O)c1cccc(OC)c1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br.
What is the InChIKey of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide?
The InChIKey is ZTDQWRUBZXRKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O6/c1-24-20(28)13-7-6-8-15(29-2)18(13)33-21-14(23)11-25-22(27-21)26-12-9-16(30-3)19(32-5)17(10-12)31-4/h6-11H,1-5H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide?
2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide has a molecular weight of 519.35 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 118906005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).