4-azido-2-propan-2-yl-1H-pyrimidin-6-one

C7H9N5O — CID 137008927

IUPAC4-azido-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N=[N+]=[N-])cc(=O)[nH]1
InChIInChI=1S/C7H9N5O/c1-4(2)7-9-5(11-12-8)3-6(13)10-7/h3-4H,1-2H3,(H,9,10,13)
InChIKeyIGSYKQHGLIJSPQ-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.84
Rot. Bonds2

About 4-azido-2-propan-2-yl-1H-pyrimidin-6-one

4-azido-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 137008927) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is 4-azido-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-azido-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID137008927
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name4-azido-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N=[N+]=[N-])cc(=O)[nH]1
InChIInChI=1S/C7H9N5O/c1-4(2)7-9-5(11-12-8)3-6(13)10-7/h3-4H,1-2H3,(H,9,10,13)
InChIKeyIGSYKQHGLIJSPQ-UHFFFAOYSA-N
XLogP1.84
TPSA94.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azido-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-azido-2-propan-2-yl-1H-pyrimidin-6-one (CID 137008927) is 4-azido-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-azido-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-azido-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(N=[N+]=[N-])cc(=O)[nH]1.
What is the InChIKey of 4-azido-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is IGSYKQHGLIJSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c1-4(2)7-9-5(11-12-8)3-6(13)10-7/h3-4H,1-2H3,(H,9,10,13).
What are the key properties of 4-azido-2-propan-2-yl-1H-pyrimidin-6-one?
4-azido-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 179.18 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137008927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).