(4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone

C13H19BrN4O — CID 154788097

IUPAC(4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cncc(Br)c2N)C(C)(C)C1
InChIInChI=1S/C13H19BrN4O/c1-13(2)8-17(3)4-5-18(13)12(19)9-6-16-7-10(14)11(9)15/h6-7H,4-5,8H2,1-3H3,(H2,15,16)
InChIKeyIOVQHVQFXKEKIX-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.59
Rot. Bonds1

About (4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone

(4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone (PubChem CID 154788097) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is (4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone
PubChem CID154788097
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name(4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cncc(Br)c2N)C(C)(C)C1
InChIInChI=1S/C13H19BrN4O/c1-13(2)8-17(3)4-5-18(13)12(19)9-6-16-7-10(14)11(9)15/h6-7H,4-5,8H2,1-3H3,(H2,15,16)
InChIKeyIOVQHVQFXKEKIX-UHFFFAOYSA-N
XLogP1.59
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 105069397
5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
CID 166299675
[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone
CID 167862413
2-(4-amino-5-bromo-3-pyridinyl)acetic acid
CID 131050880
(4-amino-3-pyridinyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81255698
5-bromo-4-nitropyridine-3-carboxamide
CID 130893277
(2,5-dibromophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 114371991
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
(2-amino-5-bromo-4-pyridinyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114194040
(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63634493
(2,4-diaminophenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 63215793
(2,2-dimethylpyrrolidin-1-yl)-(2-hydrazinylphenyl)methanone
CID 63218887

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone?
The IUPAC name of (4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone (CID 154788097) is (4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for (4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cncc(Br)c2N)C(C)(C)C1.
What is the InChIKey of (4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone?
The InChIKey is IOVQHVQFXKEKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-13(2)8-17(3)4-5-18(13)12(19)9-6-16-7-10(14)11(9)15/h6-7H,4-5,8H2,1-3H3,(H2,15,16).
What are the key properties of (4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone?
(4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone has a molecular weight of 327.23 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 154788097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).