3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide

C18H14BrFN4O — CID 58337626

IUPAC3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide
SMILESCN(c1cncnc1)c1ccc(F)c(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C18H14BrFN4O/c1-24(15-9-21-11-22-10-15)14-5-6-16(20)17(8-14)23-18(25)12-3-2-4-13(19)7-12/h2-11H,1H3,(H,23,25)
InChIKeyZWERXLIACZCIMX-UHFFFAOYSA-N
MW401.24 g/mol
LogP4.40
Rot. Bonds4

About 3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide

3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide (PubChem CID 58337626) has the molecular formula C18H14BrFN4O and a molecular weight of 401.24 g/mol. Its IUPAC name is 3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide
PubChem CID58337626
Molecular FormulaC18H14BrFN4O
Molecular Weight401.24 g/mol
Exact Mass400.03
IUPAC Name3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide
SMILESCN(c1cncnc1)c1ccc(F)c(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C18H14BrFN4O/c1-24(15-9-21-11-22-10-15)14-5-6-16(20)17(8-14)23-18(25)12-3-2-4-13(19)7-12/h2-11H,1H3,(H,23,25)
InChIKeyZWERXLIACZCIMX-UHFFFAOYSA-N
XLogP4.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid
CID 60748935
3-bromo-N-(2,4,5-trifluorophenyl)benzamide
CID 62816801
methyl 5-[(3-bromobenzoyl)amino]-2,4-difluorobenzoate
CID 46539881
3-chloro-N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide
CID 58337699
N-(5-bromo-2-fluorophenyl)pyridine-3-carboxamide;hydrochloride
CID 110779489
5-bromo-N-(2-fluoro-5-methylphenyl)pyridine-3-carboxamide
CID 26881964
N-(5-bromo-2-fluorophenyl)pyridine-4-carboxamide
CID 110779492
4-amino-N-(5-bromo-2-fluorophenyl)-3-methylbenzamide
CID 43555167
3-chloro-N-[6-chloro-4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]benzamide
CID 51038160
3-bromo-N-(2,5-dichlorophenyl)benzamide
CID 765435
3-bromo-N-(2,3,4,5,6-pentafluorophenyl)benzamide
CID 4048917
4-bromo-N-(5-bromo-2-fluorophenyl)benzamide
CID 43555883

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide (CID 58337626) is 3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide is CN(c1cncnc1)c1ccc(F)c(NC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide?
The InChIKey is ZWERXLIACZCIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN4O/c1-24(15-9-21-11-22-10-15)14-5-6-16(20)17(8-14)23-18(25)12-3-2-4-13(19)7-12/h2-11H,1H3,(H,23,25).
What are the key properties of 3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide?
3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide has a molecular weight of 401.24 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide is sourced from PubChem (CID 58337626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).