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

C21H21BrN4O5 — CID 118905514

IUPAC3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide
SMILESCNC(=O)c1cccc(Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br)c1
InChIInChI=1S/C21H21BrN4O5/c1-23-19(27)12-6-5-7-14(8-12)31-20-15(22)11-24-21(26-20)25-13-9-16(28-2)18(30-4)17(10-13)29-3/h5-11H,1-4H3,(H,23,27)(H,24,25,26)
InChIKeyKKRNIDTYPMVTAB-UHFFFAOYSA-N
MW489.33 g/mol
LogP4.16
Rot. Bonds8

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

3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide (PubChem CID 118905514) has the molecular formula C21H21BrN4O5 and a molecular weight of 489.33 g/mol. Its IUPAC name is 3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide
PubChem CID118905514
Molecular FormulaC21H21BrN4O5
Molecular Weight489.33 g/mol
Exact Mass488.07
IUPAC Name3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide
SMILESCNC(=O)c1cccc(Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br)c1
InChIInChI=1S/C21H21BrN4O5/c1-23-19(27)12-6-5-7-14(8-12)31-20-15(22)11-24-21(26-20)25-13-9-16(28-2)18(30-4)17(10-13)29-3/h5-11H,1-4H3,(H,23,27)(H,24,25,26)
InChIKeyKKRNIDTYPMVTAB-UHFFFAOYSA-N
XLogP4.16
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide?
The IUPAC name of 3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide (CID 118905514) is 3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide.
What is the SMILES notation for 3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide?
The canonical SMILES for 3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide is CNC(=O)c1cccc(Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br)c1.
What is the InChIKey of 3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide?
The InChIKey is KKRNIDTYPMVTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O5/c1-23-19(27)12-6-5-7-14(8-12)31-20-15(22)11-24-21(26-20)25-13-9-16(28-2)18(30-4)17(10-13)29-3/h5-11H,1-4H3,(H,23,27)(H,24,25,26).
What are the key properties of 3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide?
3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide has a molecular weight of 489.33 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide is sourced from PubChem (CID 118905514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).