2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone

C32H37BrN8O2 — CID 159768855

IUPAC2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone
SMILESBrc1ccc(-c2ncccn2)cn1.CC(=O)C1CCN(c2ccc(-c3ncccn3)cn2)CC1.CC(=O)C1CCNCC1
InChIInChI=1S/C16H18N4O.C9H6BrN3.C7H13NO/c1-12(21)13-5-9-20(10-6-13)15-4-3-14(11-19-15)16-17-7-2-8-18-16;10-8-3-2-7(6-13-8)9-11-4-1-5-12-9;1-6(9)7-2-4-8-5-3-7/h2-4,7-8,11,13H,5-6,9-10H2,1H3;1-6H;7-8H,2-5H2,1H3
InChIKeyNFVVWJVMYXTQJK-UHFFFAOYSA-N
MW645.61 g/mol
LogP5.22
Rot. Bonds5

About 2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone

2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone (PubChem CID 159768855) has the molecular formula C32H37BrN8O2 and a molecular weight of 645.61 g/mol. Its IUPAC name is 2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone
PubChem CID159768855
Molecular FormulaC32H37BrN8O2
Molecular Weight645.61 g/mol
Exact Mass644.22
IUPAC Name2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone
SMILESBrc1ccc(-c2ncccn2)cn1.CC(=O)C1CCN(c2ccc(-c3ncccn3)cn2)CC1.CC(=O)C1CCNCC1
InChIInChI=1S/C16H18N4O.C9H6BrN3.C7H13NO/c1-12(21)13-5-9-20(10-6-13)15-4-3-14(11-19-15)16-17-7-2-8-18-16;10-8-3-2-7(6-13-8)9-11-4-1-5-12-9;1-6(9)7-2-4-8-5-3-7/h2-4,7-8,11,13H,5-6,9-10H2,1H3;1-6H;7-8H,2-5H2,1H3
InChIKeyNFVVWJVMYXTQJK-UHFFFAOYSA-N
XLogP5.22
TPSA126.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.61
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone?
The IUPAC name of 2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone (CID 159768855) is 2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone?
The canonical SMILES for 2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone is Brc1ccc(-c2ncccn2)cn1.CC(=O)C1CCN(c2ccc(-c3ncccn3)cn2)CC1.CC(=O)C1CCNCC1.
What is the InChIKey of 2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone?
The InChIKey is NFVVWJVMYXTQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O.C9H6BrN3.C7H13NO/c1-12(21)13-5-9-20(10-6-13)15-4-3-14(11-19-15)16-17-7-2-8-18-16;10-8-3-2-7(6-13-8)9-11-4-1-5-12-9;1-6(9)7-2-4-8-5-3-7/h2-4,7-8,11,13H,5-6,9-10H2,1H3;1-6H;7-8H,2-5H2,1H3.
What are the key properties of 2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone?
2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone has a molecular weight of 645.61 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-pyridinyl)pyrimidine;1-piperidin-4-ylethanone;1-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 159768855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).