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

C21H21BrN4O5 — CID 118905533

IUPACN-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide
SMILESCOc1cc(Nc2ncc(Br)c(N(C)C(=O)c3ccccc3O)n2)cc(OC)c1OC
InChIInChI=1S/C21H21BrN4O5/c1-26(20(28)13-7-5-6-8-15(13)27)19-14(22)11-23-21(25-19)24-12-9-16(29-2)18(31-4)17(10-12)30-3/h5-11,27H,1-4H3,(H,23,24,25)
InChIKeyHRGJUJRRUXSFLV-UHFFFAOYSA-N
MW489.33 g/mol
LogP3.99
Rot. Bonds7

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

N-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide (PubChem CID 118905533) has the molecular formula C21H21BrN4O5 and a molecular weight of 489.33 g/mol. Its IUPAC name is N-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide
PubChem CID118905533
Molecular FormulaC21H21BrN4O5
Molecular Weight489.33 g/mol
Exact Mass488.07
IUPAC NameN-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide
SMILESCOc1cc(Nc2ncc(Br)c(N(C)C(=O)c3ccccc3O)n2)cc(OC)c1OC
InChIInChI=1S/C21H21BrN4O5/c1-26(20(28)13-7-5-6-8-15(13)27)19-14(22)11-23-21(25-19)24-12-9-16(29-2)18(31-4)17(10-12)30-3/h5-11,27H,1-4H3,(H,23,24,25)
InChIKeyHRGJUJRRUXSFLV-UHFFFAOYSA-N
XLogP3.99
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide?
The IUPAC name of N-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide (CID 118905533) is N-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide.
What is the SMILES notation for N-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide?
The canonical SMILES for N-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide is COc1cc(Nc2ncc(Br)c(N(C)C(=O)c3ccccc3O)n2)cc(OC)c1OC.
What is the InChIKey of N-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide?
The InChIKey is HRGJUJRRUXSFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O5/c1-26(20(28)13-7-5-6-8-15(13)27)19-14(22)11-23-21(25-19)24-12-9-16(29-2)18(31-4)17(10-12)30-3/h5-11,27H,1-4H3,(H,23,24,25).
What are the key properties of N-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide?
N-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide has a molecular weight of 489.33 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 118905533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).