(5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone

C12H16BrN3O — CID 63873857

IUPAC(5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cncc(Br)c2)CC(C)N1
InChIInChI=1S/C12H16BrN3O/c1-8-6-16(7-9(2)15-8)12(17)10-3-11(13)5-14-4-10/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyDOANKRWWPXYYJE-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.67
Rot. Bonds1

About (5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone

(5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 63873857) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone
PubChem CID63873857
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name(5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cncc(Br)c2)CC(C)N1
InChIInChI=1S/C12H16BrN3O/c1-8-6-16(7-9(2)15-8)12(17)10-3-11(13)5-14-4-10/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyDOANKRWWPXYYJE-UHFFFAOYSA-N
XLogP1.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669648
(5-bromo-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 23907944
(5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63910381
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 106839194
(5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90586983
(5-bromo-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422045
(6-amino-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 141132994
(5-bromo-3-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64598733
(5-bromo-3-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63079740
(5-bromo-3-pyridinyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 62229980
(5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone
CID 97427208
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone (CID 63873857) is (5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2cncc(Br)c2)CC(C)N1.
What is the InChIKey of (5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is DOANKRWWPXYYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-8-6-16(7-9(2)15-8)12(17)10-3-11(13)5-14-4-10/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of (5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone?
(5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 298.18 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 63873857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).