1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone

C14H15BrClN3O — CID 162360423

IUPAC1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone
SMILESCC(=O)C1(Nc2nc(Cl)ncc2C#CBr)CCCCC1
InChIInChI=1S/C14H15BrClN3O/c1-10(20)14(6-3-2-4-7-14)19-12-11(5-8-15)9-17-13(16)18-12/h9H,2-4,6-7H2,1H3,(H,17,18,19)
InChIKeyFZAVXUWYPRUNBZ-UHFFFAOYSA-N
MW356.65 g/mol
LogP3.54
Rot. Bonds3

About 1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone

1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone (PubChem CID 162360423) has the molecular formula C14H15BrClN3O and a molecular weight of 356.65 g/mol. Its IUPAC name is 1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone
PubChem CID162360423
Molecular FormulaC14H15BrClN3O
Molecular Weight356.65 g/mol
Exact Mass355.01
IUPAC Name1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone
SMILESCC(=O)C1(Nc2nc(Cl)ncc2C#CBr)CCCCC1
InChIInChI=1S/C14H15BrClN3O/c1-10(20)14(6-3-2-4-7-14)19-12-11(5-8-15)9-17-13(16)18-12/h9H,2-4,6-7H2,1H3,(H,17,18,19)
InChIKeyFZAVXUWYPRUNBZ-UHFFFAOYSA-N
XLogP3.54
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.65
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone?
The IUPAC name of 1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone (CID 162360423) is 1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone.
What is the SMILES notation for 1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone?
The canonical SMILES for 1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone is CC(=O)C1(Nc2nc(Cl)ncc2C#CBr)CCCCC1.
What is the InChIKey of 1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone?
The InChIKey is FZAVXUWYPRUNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O/c1-10(20)14(6-3-2-4-7-14)19-12-11(5-8-15)9-17-13(16)18-12/h9H,2-4,6-7H2,1H3,(H,17,18,19).
What are the key properties of 1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone?
1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone has a molecular weight of 356.65 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexyl]ethanone is sourced from PubChem (CID 162360423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).