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

C10H12N6O2 — CID 168656907

IUPAC2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CC(CN=[N+]=[N-])CC2=O)n1
InChIInChI=1S/C10H12N6O2/c1-6-2-8(17)14-10(13-6)16-5-7(3-9(16)18)4-12-15-11/h2,7H,3-5H2,1H3,(H,13,14,17)
InChIKeyJXIGVBVNWKBYED-UHFFFAOYSA-N
MW248.25 g/mol
LogP0.74
Rot. Bonds3

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

2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 168656907) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID168656907
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CC(CN=[N+]=[N-])CC2=O)n1
InChIInChI=1S/C10H12N6O2/c1-6-2-8(17)14-10(13-6)16-5-7(3-9(16)18)4-12-15-11/h2,7H,3-5H2,1H3,(H,13,14,17)
InChIKeyJXIGVBVNWKBYED-UHFFFAOYSA-N
XLogP0.74
TPSA114.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 168656907) is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N2CC(CN=[N+]=[N-])CC2=O)n1.
What is the InChIKey of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is JXIGVBVNWKBYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-6-2-8(17)14-10(13-6)16-5-7(3-9(16)18)4-12-15-11/h2,7H,3-5H2,1H3,(H,13,14,17).
What are the key properties of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 248.25 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 168656907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).