2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C9H9IN6O2 — CID 168657081

IUPAC2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ncc(I)c(=O)[nH]2)C1
InChIInChI=1S/C9H9IN6O2/c10-6-3-12-9(14-8(6)18)16-4-5(1-7(16)17)2-13-15-11/h3,5H,1-2,4H2,(H,12,14,18)
InChIKeyTULNGRSYLYXYIV-UHFFFAOYSA-N
MW360.12 g/mol
LogP1.04
Rot. Bonds3

About 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 168657081) has the molecular formula C9H9IN6O2 and a molecular weight of 360.12 g/mol. Its IUPAC name is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID168657081
Molecular FormulaC9H9IN6O2
Molecular Weight360.12 g/mol
Exact Mass359.98
IUPAC Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ncc(I)c(=O)[nH]2)C1
InChIInChI=1S/C9H9IN6O2/c10-6-3-12-9(14-8(6)18)16-4-5(1-7(16)17)2-13-15-11/h3,5H,1-2,4H2,(H,12,14,18)
InChIKeyTULNGRSYLYXYIV-UHFFFAOYSA-N
XLogP1.04
TPSA114.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.12
LogP ≤ 51.04
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': 'iodine', '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]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 168657081) is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is [N-]=[N+]=NCC1CC(=O)N(c2ncc(I)c(=O)[nH]2)C1.
What is the InChIKey of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is TULNGRSYLYXYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN6O2/c10-6-3-12-9(14-8(6)18)16-4-5(1-7(16)17)2-13-15-11/h3,5H,1-2,4H2,(H,12,14,18).
What are the key properties of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 360.12 g/mol, XLogP of 1.04, 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]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 168657081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).