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

C21H26BrN3O3 — CID 66576079

IUPAC5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)cc(NC3CCOCC3)c2C)c(=O)[nH]1
InChIInChI=1S/C21H26BrN3O3/c1-12-8-13(2)24-21(27)18(12)11-23-20(26)17-9-15(22)10-19(14(17)3)25-16-4-6-28-7-5-16/h8-10,16,25H,4-7,11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyRCZGRIAXFXHZJU-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.58
Rot. Bonds5

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

5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)benzamide (PubChem CID 66576079) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)benzamide
PubChem CID66576079
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC Name5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)cc(NC3CCOCC3)c2C)c(=O)[nH]1
InChIInChI=1S/C21H26BrN3O3/c1-12-8-13(2)24-21(27)18(12)11-23-20(26)17-9-15(22)10-19(14(17)3)25-16-4-6-28-7-5-16/h8-10,16,25H,4-7,11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyRCZGRIAXFXHZJU-UHFFFAOYSA-N
XLogP3.58
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.58
H-Bond Donors ≤ 53
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-(oxan-4-ylamino)benzamide?
The IUPAC name of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)benzamide (CID 66576079) is 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)benzamide.
What is the SMILES notation for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)benzamide?
The canonical SMILES for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)benzamide is Cc1cc(C)c(CNC(=O)c2cc(Br)cc(NC3CCOCC3)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-(oxan-4-ylamino)benzamide?
The InChIKey is RCZGRIAXFXHZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3/c1-12-8-13(2)24-21(27)18(12)11-23-20(26)17-9-15(22)10-19(14(17)3)25-16-4-6-28-7-5-16/h8-10,16,25H,4-7,11H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)benzamide?
5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)benzamide has a molecular weight of 448.36 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 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-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 66576079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).