2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide

C21H21BrN4O6 — CID 118905493

IUPAC2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1c(O)cccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIInChI=1S/C21H21BrN4O6/c1-23-19(28)17-13(27)6-5-7-14(17)32-20-12(22)10-24-21(26-20)25-11-8-15(29-2)18(31-4)16(9-11)30-3/h5-10,27H,1-4H3,(H,23,28)(H,24,25,26)
InChIKeyZDLAJUVRHLNJNR-UHFFFAOYSA-N
MW505.33 g/mol
LogP3.87
Rot. Bonds8

About 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide

2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide (PubChem CID 118905493) has the molecular formula C21H21BrN4O6 and a molecular weight of 505.33 g/mol. Its IUPAC name is 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide
PubChem CID118905493
Molecular FormulaC21H21BrN4O6
Molecular Weight505.33 g/mol
Exact Mass504.06
IUPAC Name2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1c(O)cccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIInChI=1S/C21H21BrN4O6/c1-23-19(28)17-13(27)6-5-7-14(17)32-20-12(22)10-24-21(26-20)25-11-8-15(29-2)18(31-4)16(9-11)30-3/h5-10,27H,1-4H3,(H,23,28)(H,24,25,26)
InChIKeyZDLAJUVRHLNJNR-UHFFFAOYSA-N
XLogP3.87
TPSA124.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.33
LogP ≤ 53.87
H-Bond Donors ≤ 53
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-6-hydroxy-N-methylbenzamide?
The IUPAC name of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide (CID 118905493) is 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide.
What is the SMILES notation for 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide?
The canonical SMILES for 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide is CNC(=O)c1c(O)cccc1Oc1nc(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-6-hydroxy-N-methylbenzamide?
The InChIKey is ZDLAJUVRHLNJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O6/c1-23-19(28)17-13(27)6-5-7-14(17)32-20-12(22)10-24-21(26-20)25-11-8-15(29-2)18(31-4)16(9-11)30-3/h5-10,27H,1-4H3,(H,23,28)(H,24,25,26).
What are the key properties of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide?
2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide has a molecular weight of 505.33 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 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-6-hydroxy-N-methylbenzamide is sourced from PubChem (CID 118905493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).