3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one

C16H19BrN2O — CID 103962029

IUPAC3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one
SMILESCC(C)(C)c1ccc(Cn2cc(N)c(=O)c(Br)c2)cc1
InChIInChI=1S/C16H19BrN2O/c1-16(2,3)12-6-4-11(5-7-12)8-19-9-13(17)15(20)14(18)10-19/h4-7,9-10H,8,18H2,1-3H3
InChIKeyHSGKFCPBHUZCLM-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.54
Rot. Bonds2

About 3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one

3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one (PubChem CID 103962029) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one.

Molecular Properties

Compound Name3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one
PubChem CID103962029
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one
SMILESCC(C)(C)c1ccc(Cn2cc(N)c(=O)c(Br)c2)cc1
InChIInChI=1S/C16H19BrN2O/c1-16(2,3)12-6-4-11(5-7-12)8-19-9-13(17)15(20)14(18)10-19/h4-7,9-10H,8,18H2,1-3H3
InChIKeyHSGKFCPBHUZCLM-UHFFFAOYSA-N
XLogP3.54
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one?
The IUPAC name of 3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one (CID 103962029) is 3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one.
What is the SMILES notation for 3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one?
The canonical SMILES for 3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one is CC(C)(C)c1ccc(Cn2cc(N)c(=O)c(Br)c2)cc1.
What is the InChIKey of 3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one?
The InChIKey is HSGKFCPBHUZCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-16(2,3)12-6-4-11(5-7-12)8-19-9-13(17)15(20)14(18)10-19/h4-7,9-10H,8,18H2,1-3H3.
What are the key properties of 3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one?
3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one has a molecular weight of 335.25 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-1-[(4-tert-butylphenyl)methyl]pyridin-4-one is sourced from PubChem (CID 103962029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).