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

C19H17BrN4O2 — CID 162660028

IUPAC2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Oc1nc(Nc2cccc(C)c2)ncc1Br
InChIInChI=1S/C19H17BrN4O2/c1-12-6-5-7-13(10-12)23-19-22-11-15(20)18(24-19)26-16-9-4-3-8-14(16)17(25)21-2/h3-11H,1-2H3,(H,21,25)(H,22,23,24)
InChIKeySRFFWENADXFXNM-UHFFFAOYSA-N
MW413.28 g/mol
LogP4.44
Rot. Bonds5

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

2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide (PubChem CID 162660028) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide.

Molecular Properties

Compound Name2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide
PubChem CID162660028
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Oc1nc(Nc2cccc(C)c2)ncc1Br
InChIInChI=1S/C19H17BrN4O2/c1-12-6-5-7-13(10-12)23-19-22-11-15(20)18(24-19)26-16-9-4-3-8-14(16)17(25)21-2/h3-11H,1-2H3,(H,21,25)(H,22,23,24)
InChIKeySRFFWENADXFXNM-UHFFFAOYSA-N
XLogP4.44
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide?
The IUPAC name of 2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide (CID 162660028) is 2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide.
What is the SMILES notation for 2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide?
The canonical SMILES for 2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide is CNC(=O)c1ccccc1Oc1nc(Nc2cccc(C)c2)ncc1Br.
What is the InChIKey of 2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide?
The InChIKey is SRFFWENADXFXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-12-6-5-7-13(10-12)23-19-22-11-15(20)18(24-19)26-16-9-4-3-8-14(16)17(25)21-2/h3-11H,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of 2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide?
2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide has a molecular weight of 413.28 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(3-methylanilino)pyrimidin-4-yl]oxy-N-methylbenzamide is sourced from PubChem (CID 162660028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).