1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide

C10H14BrN5O — CID 136971719

IUPAC1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide
SMILES[H]/N=C(\N)C1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C10H14BrN5O/c11-7-9(14-5-15-10(7)17)16-3-1-6(2-4-16)8(12)13/h5-6H,1-4H2,(H3,12,13)(H,14,15,17)
InChIKeyXTNJKKMCGPTHIZ-UHFFFAOYSA-N
MW300.16 g/mol
LogP0.68
Rot. Bonds2

About 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide

1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide (PubChem CID 136971719) has the molecular formula C10H14BrN5O and a molecular weight of 300.16 g/mol. Its IUPAC name is 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide.

Molecular Properties

Compound Name1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide
PubChem CID136971719
Molecular FormulaC10H14BrN5O
Molecular Weight300.16 g/mol
Exact Mass299.04
IUPAC Name1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide
SMILES[H]/N=C(\N)C1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C10H14BrN5O/c11-7-9(14-5-15-10(7)17)16-3-1-6(2-4-16)8(12)13/h5-6H,1-4H2,(H3,12,13)(H,14,15,17)
InChIKeyXTNJKKMCGPTHIZ-UHFFFAOYSA-N
XLogP0.68
TPSA98.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide?
The IUPAC name of 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide (CID 136971719) is 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide.
What is the SMILES notation for 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide?
The canonical SMILES for 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide is [H]/N=C(\N)C1CCN(c2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide?
The InChIKey is XTNJKKMCGPTHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5O/c11-7-9(14-5-15-10(7)17)16-3-1-6(2-4-16)8(12)13/h5-6H,1-4H2,(H3,12,13)(H,14,15,17).
What are the key properties of 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide?
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide has a molecular weight of 300.16 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboximidamide is sourced from PubChem (CID 136971719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).