4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C23H18BrN5O — CID 177190731

IUPAC4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(Br)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C23H18BrN5O/c1-15-4-9-19(27-22(30)16-5-7-18(24)8-6-16)13-21(15)29-23-26-12-10-20(28-23)17-3-2-11-25-14-17/h2-14H,1H3,(H,27,30)(H,26,28,29)
InChIKeyIKGOWQVJNYHMOK-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.61
Rot. Bonds5

About 4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 177190731) has the molecular formula C23H18BrN5O and a molecular weight of 460.34 g/mol. Its IUPAC name is 4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID177190731
Molecular FormulaC23H18BrN5O
Molecular Weight460.34 g/mol
Exact Mass459.07
IUPAC Name4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(Br)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C23H18BrN5O/c1-15-4-9-19(27-22(30)16-5-7-18(24)8-6-16)13-21(15)29-23-26-12-10-20(28-23)17-3-2-11-25-14-17/h2-14H,1H3,(H,27,30)(H,26,28,29)
InChIKeyIKGOWQVJNYHMOK-UHFFFAOYSA-N
XLogP5.61
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 69234694
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide
CID 91225564
3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide
CID 175243985
4-[[2-(dimethylamino)ethylamino]-difluoromethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 11203143
4-(2-cyano-1,3-oxazol-5-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25124216
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
4-chlorobenzoyl chloride;4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methane;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 159152578
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25123232
4-(butoxymethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 174720789
4-(diethoxyphosphorylmethoxy)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 143223118

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 177190731) is 4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is IKGOWQVJNYHMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O/c1-15-4-9-19(27-22(30)16-5-7-18(24)8-6-16)13-21(15)29-23-26-12-10-20(28-23)17-3-2-11-25-14-17/h2-14H,1H3,(H,27,30)(H,26,28,29).
What are the key properties of 4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 460.34 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 177190731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).