3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide

C19H17BrN4O — CID 108765874

IUPAC3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1cc(C)nc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)n1
InChIInChI=1S/C19H17BrN4O/c1-12-10-13(2)22-19(21-12)24-17-8-6-16(7-9-17)23-18(25)14-4-3-5-15(20)11-14/h3-11H,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyXWTZYWZQIOXNAZ-UHFFFAOYSA-N
MW397.28 g/mol
LogP4.85
Rot. Bonds4

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

3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 108765874) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is 3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID108765874
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC Name3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1cc(C)nc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)n1
InChIInChI=1S/C19H17BrN4O/c1-12-10-13(2)22-19(21-12)24-17-8-6-16(7-9-17)23-18(25)14-4-3-5-15(20)11-14/h3-11H,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyXWTZYWZQIOXNAZ-UHFFFAOYSA-N
XLogP4.85
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-[4-[(3-bromobenzoyl)amino]anilino]-6-methylpyrimidin-4-yl]amino]acetate
CID 146000825
3-bromo-N-[4-[(6-methylpyridazin-3-yl)amino]phenyl]benzamide
CID 56699999
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
3-bromo-N-(4-chloro-6-methylpyrimidin-2-yl)benzamide
CID 114052917
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-methylbenzamide
CID 27537410
N-(2-bromophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108807886
3-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide
CID 103916876
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296946
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-pyrimidin-2-ylbenzamide
CID 108796607
N-(2,6-difluorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796553

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide (CID 108765874) is 3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1cc(C)nc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)n1.
What is the InChIKey of 3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is XWTZYWZQIOXNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O/c1-12-10-13(2)22-19(21-12)24-17-8-6-16(7-9-17)23-18(25)14-4-3-5-15(20)11-14/h3-11H,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of 3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide?
3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 397.28 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 108765874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).