4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide

C17H16BrFN4O2 — CID 166106292

IUPAC4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide
SMILESCN(CC(=O)Nc1ncccn1)C(=O)c1ccc(Br)cc1C1CC1F
InChIInChI=1S/C17H16BrFN4O2/c1-23(9-15(24)22-17-20-5-2-6-21-17)16(25)11-4-3-10(18)7-12(11)13-8-14(13)19/h2-7,13-14H,8-9H2,1H3,(H,20,21,22,24)
InChIKeyOMCFOXUUFVITRT-UHFFFAOYSA-N
MW407.24 g/mol
LogP2.78
Rot. Bonds5

About 4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide

4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide (PubChem CID 166106292) has the molecular formula C17H16BrFN4O2 and a molecular weight of 407.24 g/mol. Its IUPAC name is 4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide
PubChem CID166106292
Molecular FormulaC17H16BrFN4O2
Molecular Weight407.24 g/mol
Exact Mass406.04
IUPAC Name4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide
SMILESCN(CC(=O)Nc1ncccn1)C(=O)c1ccc(Br)cc1C1CC1F
InChIInChI=1S/C17H16BrFN4O2/c1-23(9-15(24)22-17-20-5-2-6-21-17)16(25)11-4-3-10(18)7-12(11)13-8-14(13)19/h2-7,13-14H,8-9H2,1H3,(H,20,21,22,24)
InChIKeyOMCFOXUUFVITRT-UHFFFAOYSA-N
XLogP2.78
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide 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 4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide?
The IUPAC name of 4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide (CID 166106292) is 4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide?
The canonical SMILES for 4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide is CN(CC(=O)Nc1ncccn1)C(=O)c1ccc(Br)cc1C1CC1F.
What is the InChIKey of 4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide?
The InChIKey is OMCFOXUUFVITRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O2/c1-23(9-15(24)22-17-20-5-2-6-21-17)16(25)11-4-3-10(18)7-12(11)13-8-14(13)19/h2-7,13-14H,8-9H2,1H3,(H,20,21,22,24).
What are the key properties of 4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide?
4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide has a molecular weight of 407.24 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 166106292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).