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

C9H9ClN6O2 — CID 168658554

IUPAC2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2nc(Cl)cc(=O)[nH]2)C1
InChIInChI=1S/C9H9ClN6O2/c10-6-2-7(17)14-9(13-6)16-4-5(1-8(16)18)3-12-15-11/h2,5H,1,3-4H2,(H,13,14,17)
InChIKeyCUHLAVILKNGZBV-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.09
Rot. Bonds3

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

2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one (PubChem CID 168658554) has the molecular formula C9H9ClN6O2 and a molecular weight of 268.66 g/mol. Its IUPAC name is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one
PubChem CID168658554
Molecular FormulaC9H9ClN6O2
Molecular Weight268.66 g/mol
Exact Mass268.05
IUPAC Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2nc(Cl)cc(=O)[nH]2)C1
InChIInChI=1S/C9H9ClN6O2/c10-6-2-7(17)14-9(13-6)16-4-5(1-8(16)18)3-12-15-11/h2,5H,1,3-4H2,(H,13,14,17)
InChIKeyCUHLAVILKNGZBV-UHFFFAOYSA-N
XLogP1.09
TPSA114.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.09
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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Related Compounds

6-Chloro-3-[(5-oxopyrrolidin-3-yl)methyl]pyrimidin-4-one
CID 131172147
1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794233
4-amino-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168502744
2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168502745
4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168502988
4-amino-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168506064
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one
CID 168506307
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168508144
4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168509385
2-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168509386
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168509387
4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168509627

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one (CID 168658554) is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one is [N-]=[N+]=NCC1CC(=O)N(c2nc(Cl)cc(=O)[nH]2)C1.
What is the InChIKey of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one?
The InChIKey is CUHLAVILKNGZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6O2/c10-6-2-7(17)14-9(13-6)16-4-5(1-8(16)18)3-12-15-11/h2,5H,1,3-4H2,(H,13,14,17).
What are the key properties of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one?
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one has a molecular weight of 268.66 g/mol, XLogP of 1.09, 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-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 168658554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).