4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one

C10H12N6O2S — CID 168656570

IUPAC4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(N2CC(CN=[N+]=[N-])CC2=O)cc(=O)[nH]1
InChIInChI=1S/C10H12N6O2S/c1-19-10-13-7(3-8(17)14-10)16-5-6(2-9(16)18)4-12-15-11/h3,6H,2,4-5H2,1H3,(H,13,14,17)
InChIKeyJJILOGBOFIPNKV-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.15
Rot. Bonds4

About 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one

4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 168656570) has the molecular formula C10H12N6O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID168656570
Molecular FormulaC10H12N6O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(N2CC(CN=[N+]=[N-])CC2=O)cc(=O)[nH]1
InChIInChI=1S/C10H12N6O2S/c1-19-10-13-7(3-8(17)14-10)16-5-6(2-9(16)18)4-12-15-11/h3,6H,2,4-5H2,1H3,(H,13,14,17)
InChIKeyJJILOGBOFIPNKV-UHFFFAOYSA-N
XLogP1.15
TPSA114.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 168656570) is 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(N2CC(CN=[N+]=[N-])CC2=O)cc(=O)[nH]1.
What is the InChIKey of 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is JJILOGBOFIPNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2S/c1-19-10-13-7(3-8(17)14-10)16-5-6(2-9(16)18)4-12-15-11/h3,6H,2,4-5H2,1H3,(H,13,14,17).
What are the key properties of 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one?
4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 280.31 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 168656570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).