4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one

C10H11BrClN3O — CID 58891293

IUPAC4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one
SMILESO=C1CCC(Nc2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C10H11BrClN3O/c11-8-5-13-10(12)15-9(8)14-6-1-3-7(16)4-2-6/h5-6H,1-4H2,(H,13,14,15)
InChIKeySHKLJNGBKMJEAN-UHFFFAOYSA-N
MW304.58 g/mol
LogP2.82
Rot. Bonds2

About 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one

4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one (PubChem CID 58891293) has the molecular formula C10H11BrClN3O and a molecular weight of 304.58 g/mol. Its IUPAC name is 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one
PubChem CID58891293
Molecular FormulaC10H11BrClN3O
Molecular Weight304.58 g/mol
Exact Mass302.98
IUPAC Name4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one
SMILESO=C1CCC(Nc2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C10H11BrClN3O/c11-8-5-13-10(12)15-9(8)14-6-1-3-7(16)4-2-6/h5-6H,1-4H2,(H,13,14,15)
InChIKeySHKLJNGBKMJEAN-UHFFFAOYSA-N
XLogP2.82
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.58
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one?
The IUPAC name of 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one (CID 58891293) is 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one.
What is the SMILES notation for 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one?
The canonical SMILES for 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one is O=C1CCC(Nc2nc(Cl)ncc2Br)CC1.
What is the InChIKey of 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one?
The InChIKey is SHKLJNGBKMJEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClN3O/c11-8-5-13-10(12)15-9(8)14-6-1-3-7(16)4-2-6/h5-6H,1-4H2,(H,13,14,15).
What are the key properties of 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one?
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one has a molecular weight of 304.58 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexan-1-one is sourced from PubChem (CID 58891293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).