2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide

C22H20BrN3O2 — CID 57218913

IUPAC2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide
SMILESCc1ccc(-c2c(C)cc(NC(=O)NC(=O)c3ccccc3Br)nc2C)cc1
InChIInChI=1S/C22H20BrN3O2/c1-13-8-10-16(11-9-13)20-14(2)12-19(24-15(20)3)25-22(28)26-21(27)17-6-4-5-7-18(17)23/h4-12H,1-3H3,(H2,24,25,26,27,28)
InChIKeyBYSNOZNETYQOKK-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.40
Rot. Bonds3

About 2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide

2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide (PubChem CID 57218913) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide
PubChem CID57218913
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide
SMILESCc1ccc(-c2c(C)cc(NC(=O)NC(=O)c3ccccc3Br)nc2C)cc1
InChIInChI=1S/C22H20BrN3O2/c1-13-8-10-16(11-9-13)20-14(2)12-19(24-15(20)3)25-22(28)26-21(27)17-6-4-5-7-18(17)23/h4-12H,1-3H3,(H2,24,25,26,27,28)
InChIKeyBYSNOZNETYQOKK-UHFFFAOYSA-N
XLogP5.40
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide?
The IUPAC name of 2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide (CID 57218913) is 2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide is Cc1ccc(-c2c(C)cc(NC(=O)NC(=O)c3ccccc3Br)nc2C)cc1.
What is the InChIKey of 2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide?
The InChIKey is BYSNOZNETYQOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-13-8-10-16(11-9-13)20-14(2)12-19(24-15(20)3)25-22(28)26-21(27)17-6-4-5-7-18(17)23/h4-12H,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide?
2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide has a molecular weight of 438.33 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4,6-dimethyl-5-(4-methylphenyl)-2-pyridinyl]carbamoyl]benzamide is sourced from PubChem (CID 57218913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).