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

C19H17BrN4O3 — CID 162649997

IUPAC2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Oc1nc(Nc2cccc(OC)c2)ncc1Br
InChIInChI=1S/C19H17BrN4O3/c1-21-17(25)14-8-3-4-9-16(14)27-18-15(20)11-22-19(24-18)23-12-6-5-7-13(10-12)26-2/h3-11H,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyUFHJQNVVZVYJPZ-UHFFFAOYSA-N
MW429.27 g/mol
LogP4.14
Rot. Bonds6

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

2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide (PubChem CID 162649997) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is 2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide.

Molecular Properties

Compound Name2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide
PubChem CID162649997
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC Name2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Oc1nc(Nc2cccc(OC)c2)ncc1Br
InChIInChI=1S/C19H17BrN4O3/c1-21-17(25)14-8-3-4-9-16(14)27-18-15(20)11-22-19(24-18)23-12-6-5-7-13(10-12)26-2/h3-11H,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyUFHJQNVVZVYJPZ-UHFFFAOYSA-N
XLogP4.14
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide?
The IUPAC name of 2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide (CID 162649997) is 2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide.
What is the SMILES notation for 2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide?
The canonical SMILES for 2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide is CNC(=O)c1ccccc1Oc1nc(Nc2cccc(OC)c2)ncc1Br.
What is the InChIKey of 2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide?
The InChIKey is UFHJQNVVZVYJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-21-17(25)14-8-3-4-9-16(14)27-18-15(20)11-22-19(24-18)23-12-6-5-7-13(10-12)26-2/h3-11H,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of 2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide?
2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide has a molecular weight of 429.27 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide is sourced from PubChem (CID 162649997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).