3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide

C22H24BrN5O — CID 122296946

IUPAC3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)nc(C)n1
InChIInChI=1S/C22H24BrN5O/c1-4-28(5-2)21-14-20(24-15(3)25-21)26-18-9-11-19(12-10-18)27-22(29)16-7-6-8-17(23)13-16/h6-14H,4-5H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyXBEVKSLFUQBKHF-UHFFFAOYSA-N
MW454.37 g/mol
LogP5.39
Rot. Bonds7

About 3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide

3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 122296946) has the molecular formula C22H24BrN5O and a molecular weight of 454.37 g/mol. Its IUPAC name is 3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID122296946
Molecular FormulaC22H24BrN5O
Molecular Weight454.37 g/mol
Exact Mass453.12
IUPAC Name3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)nc(C)n1
InChIInChI=1S/C22H24BrN5O/c1-4-28(5-2)21-14-20(24-15(3)25-21)26-18-9-11-19(12-10-18)27-22(29)16-7-6-8-17(23)13-16/h6-14H,4-5H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyXBEVKSLFUQBKHF-UHFFFAOYSA-N
XLogP5.39
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-methoxybenzamide
CID 122296586
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,5-dimethylbenzamide
CID 122296625
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzamide
CID 122296595
4-cyano-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296778
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-(trifluoromethyl)benzamide
CID 122296604
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
N-[6-(diethylamino)-2-methylpyrimidin-4-yl]benzamide
CID 65389183
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 122296789
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]quinoline-2-carboxamide
CID 122296731
1-(3-bromophenyl)-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122296825
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzamide
CID 50748564
3-bromo-N-[4-[(6-methylpyridazin-3-yl)amino]phenyl]benzamide
CID 56699999

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide (CID 122296946) is 3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide is CCN(CC)c1cc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)nc(C)n1.
What is the InChIKey of 3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is XBEVKSLFUQBKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O/c1-4-28(5-2)21-14-20(24-15(3)25-21)26-18-9-11-19(12-10-18)27-22(29)16-7-6-8-17(23)13-16/h6-14H,4-5H2,1-3H3,(H,27,29)(H,24,25,26).
What are the key properties of 3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide?
3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 454.37 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122296946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).