2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide

C20H19BrN4O5 — CID 118905621

IUPAC2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIInChI=1S/C20H19BrN4O5/c1-27-15-8-11(9-16(28-2)17(15)29-3)24-20-23-10-13(21)19(25-20)30-14-7-5-4-6-12(14)18(22)26/h4-10H,1-3H3,(H2,22,26)(H,23,24,25)
InChIKeyDMQQEOHBKQHZHV-UHFFFAOYSA-N
MW475.30 g/mol
LogP3.90
Rot. Bonds8

About 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide

2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide (PubChem CID 118905621) has the molecular formula C20H19BrN4O5 and a molecular weight of 475.30 g/mol. Its IUPAC name is 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide
PubChem CID118905621
Molecular FormulaC20H19BrN4O5
Molecular Weight475.30 g/mol
Exact Mass474.05
IUPAC Name2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIInChI=1S/C20H19BrN4O5/c1-27-15-8-11(9-16(28-2)17(15)29-3)24-20-23-10-13(21)19(25-20)30-14-7-5-4-6-12(14)18(22)26/h4-10H,1-3H3,(H2,22,26)(H,23,24,25)
InChIKeyDMQQEOHBKQHZHV-UHFFFAOYSA-N
XLogP3.90
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide?
The IUPAC name of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide (CID 118905621) is 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide is COc1cc(Nc2ncc(Br)c(Oc3ccccc3C(N)=O)n2)cc(OC)c1OC.
What is the InChIKey of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide?
The InChIKey is DMQQEOHBKQHZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O5/c1-27-15-8-11(9-16(28-2)17(15)29-3)24-20-23-10-13(21)19(25-20)30-14-7-5-4-6-12(14)18(22)26/h4-10H,1-3H3,(H2,22,26)(H,23,24,25).
What are the key properties of 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide?
2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide has a molecular weight of 475.30 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 118905621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).