1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one

C12H16BrClN4O — CID 155269816

IUPAC1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
SMILESO=C1CCCCN1CCCNc1nc(Cl)ncc1Br
InChIInChI=1S/C12H16BrClN4O/c13-9-8-16-12(14)17-11(9)15-5-3-7-18-6-2-1-4-10(18)19/h8H,1-7H2,(H,15,16,17)
InChIKeyKLJJFMHNEVHMTO-UHFFFAOYSA-N
MW347.64 g/mol
LogP2.71
Rot. Bonds5

About 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one

1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one (PubChem CID 155269816) has the molecular formula C12H16BrClN4O and a molecular weight of 347.64 g/mol. Its IUPAC name is 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
PubChem CID155269816
Molecular FormulaC12H16BrClN4O
Molecular Weight347.64 g/mol
Exact Mass346.02
IUPAC Name1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
SMILESO=C1CCCCN1CCCNc1nc(Cl)ncc1Br
InChIInChI=1S/C12H16BrClN4O/c13-9-8-16-12(14)17-11(9)15-5-3-7-18-6-2-1-4-10(18)19/h8H,1-7H2,(H,15,16,17)
InChIKeyKLJJFMHNEVHMTO-UHFFFAOYSA-N
XLogP2.71
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one (CID 155269816) is 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one is O=C1CCCCN1CCCNc1nc(Cl)ncc1Br.
What is the InChIKey of 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one?
The InChIKey is KLJJFMHNEVHMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN4O/c13-9-8-16-12(14)17-11(9)15-5-3-7-18-6-2-1-4-10(18)19/h8H,1-7H2,(H,15,16,17).
What are the key properties of 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one?
1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one has a molecular weight of 347.64 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one is sourced from PubChem (CID 155269816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).