1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde

C13H13BrClN3O — CID 162360136

IUPAC1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde
SMILESO=CC1(Nc2nc(Cl)ncc2C#CBr)CCCCC1
InChIInChI=1S/C13H13BrClN3O/c14-7-4-10-8-16-12(15)17-11(10)18-13(9-19)5-2-1-3-6-13/h8-9H,1-3,5-6H2,(H,16,17,18)
InChIKeyBMIKYAMDWWSKCI-UHFFFAOYSA-N
MW342.62 g/mol
LogP3.15
Rot. Bonds3

About 1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde

1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde (PubChem CID 162360136) has the molecular formula C13H13BrClN3O and a molecular weight of 342.62 g/mol. Its IUPAC name is 1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde
PubChem CID162360136
Molecular FormulaC13H13BrClN3O
Molecular Weight342.62 g/mol
Exact Mass340.99
IUPAC Name1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde
SMILESO=CC1(Nc2nc(Cl)ncc2C#CBr)CCCCC1
InChIInChI=1S/C13H13BrClN3O/c14-7-4-10-8-16-12(15)17-11(10)18-13(9-19)5-2-1-3-6-13/h8-9H,1-3,5-6H2,(H,16,17,18)
InChIKeyBMIKYAMDWWSKCI-UHFFFAOYSA-N
XLogP3.15
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde?
The IUPAC name of 1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde (CID 162360136) is 1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde is O=CC1(Nc2nc(Cl)ncc2C#CBr)CCCCC1.
What is the InChIKey of 1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde?
The InChIKey is BMIKYAMDWWSKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O/c14-7-4-10-8-16-12(15)17-11(10)18-13(9-19)5-2-1-3-6-13/h8-9H,1-3,5-6H2,(H,16,17,18).
What are the key properties of 1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde?
1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde has a molecular weight of 342.62 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-bromoethynyl)-2-chloropyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 162360136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).