5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide

C22H28BrN3O3 — CID 66575838

IUPAC5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1
InChIInChI=1S/C22H28BrN3O3/c1-13-9-14(2)25-22(28)19(13)12-24-21(27)18-10-16(23)11-20(15(18)3)26(4)17-5-7-29-8-6-17/h9-11,17H,5-8,12H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyJNTZMURDCWYVPI-UHFFFAOYSA-N
MW462.39 g/mol
LogP3.61
Rot. Bonds5

About 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide

5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide (PubChem CID 66575838) has the molecular formula C22H28BrN3O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide.

Molecular Properties

Compound Name5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide
PubChem CID66575838
Molecular FormulaC22H28BrN3O3
Molecular Weight462.39 g/mol
Exact Mass461.13
IUPAC Name5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1
InChIInChI=1S/C22H28BrN3O3/c1-13-9-14(2)25-22(28)19(13)12-24-21(27)18-10-16(23)11-20(15(18)3)26(4)17-5-7-29-8-6-17/h9-11,17H,5-8,12H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyJNTZMURDCWYVPI-UHFFFAOYSA-N
XLogP3.61
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide?
The IUPAC name of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide (CID 66575838) is 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide.
What is the SMILES notation for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide?
The canonical SMILES for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide is Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1.
What is the InChIKey of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide?
The InChIKey is JNTZMURDCWYVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O3/c1-13-9-14(2)25-22(28)19(13)12-24-21(27)18-10-16(23)11-20(15(18)3)26(4)17-5-7-29-8-6-17/h9-11,17H,5-8,12H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide?
5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide has a molecular weight of 462.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]benzamide is sourced from PubChem (CID 66575838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).