6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide

C8H12N4O — CID 83875417

IUPAC6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1cncn(C(C)C)c1=O
InChIInChI=1S/C8H12N4O/c1-5(2)12-4-11-3-6(7(9)10)8(12)13/h3-5H,1-2H3,(H3,9,10)
InChIKeyXLJITCLUFQMVRN-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.11
Rot. Bonds2

About 6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide

6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide (PubChem CID 83875417) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide.

Molecular Properties

Compound Name6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide
PubChem CID83875417
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1cncn(C(C)C)c1=O
InChIInChI=1S/C8H12N4O/c1-5(2)12-4-11-3-6(7(9)10)8(12)13/h3-5H,1-2H3,(H3,9,10)
InChIKeyXLJITCLUFQMVRN-UHFFFAOYSA-N
XLogP0.11
TPSA84.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.11
H-Bond Donors ≤ 52
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 6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide?
The IUPAC name of 6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide (CID 83875417) is 6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide.
What is the SMILES notation for 6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide?
The canonical SMILES for 6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide is [H]/N=C(\N)c1cncn(C(C)C)c1=O.
What is the InChIKey of 6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide?
The InChIKey is XLJITCLUFQMVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-5(2)12-4-11-3-6(7(9)10)8(12)13/h3-5H,1-2H3,(H3,9,10).
What are the key properties of 6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide?
6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide has a molecular weight of 180.21 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-propan-2-ylpyrimidine-5-carboximidamide is sourced from PubChem (CID 83875417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).