(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone

C17H19BrN4O — CID 67381229

IUPAC(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone
SMILESCc1cnc(N2CCN(C(=O)c3cncc(Br)c3)CC2)c(C)c1
InChIInChI=1S/C17H19BrN4O/c1-12-7-13(2)16(20-9-12)21-3-5-22(6-4-21)17(23)14-8-15(18)11-19-10-14/h7-11H,3-6H2,1-2H3
InChIKeyAEQRAPXUEJKLHI-UHFFFAOYSA-N
MW375.27 g/mol
LogP2.82
Rot. Bonds2

About (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 67381229) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID67381229
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Name(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone
SMILESCc1cnc(N2CCN(C(=O)c3cncc(Br)c3)CC2)c(C)c1
InChIInChI=1S/C17H19BrN4O/c1-12-7-13(2)16(20-9-12)21-3-5-22(6-4-21)17(23)14-8-15(18)11-19-10-14/h7-11H,3-6H2,1-2H3
InChIKeyAEQRAPXUEJKLHI-UHFFFAOYSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone (CID 67381229) is (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone is Cc1cnc(N2CCN(C(=O)c3cncc(Br)c3)CC2)c(C)c1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is AEQRAPXUEJKLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O/c1-12-7-13(2)16(20-9-12)21-3-5-22(6-4-21)17(23)14-8-15(18)11-19-10-14/h7-11H,3-6H2,1-2H3.
What are the key properties of (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 375.27 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 67381229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).