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

C9H10N6O2 — CID 168658313

IUPAC4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C9H10N6O2/c10-14-13-3-6-1-9(17)15(4-6)7-2-8(16)12-5-11-7/h2,5-6H,1,3-4H2,(H,11,12,16)
InChIKeyLPQUTHLEBUJBEY-UHFFFAOYSA-N
MW234.22 g/mol
LogP0.43
Rot. Bonds3

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

4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 168658313) has the molecular formula C9H10N6O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID168658313
Molecular FormulaC9H10N6O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C9H10N6O2/c10-14-13-3-6-1-9(17)15(4-6)7-2-8(16)12-5-11-7/h2,5-6H,1,3-4H2,(H,11,12,16)
InChIKeyLPQUTHLEBUJBEY-UHFFFAOYSA-N
XLogP0.43
TPSA114.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.43
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-Aminoisocytosine-N-methylpyrrolidin-2-one (1/1)
CID 139062115
2-amino-4-hydroxy-1H-pyrimidin-6-one;1-(3-aminopropyl)pyrrolidin-2-one
CID 161852731
3-[(5-Oxopyrrolidin-3-yl)methyl]pyrimidin-4-one
CID 130927734
6-Chloro-3-[(5-oxopyrrolidin-3-yl)methyl]pyrimidin-4-one
CID 131172147
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136689236
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794229
1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794233
3-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794238
1-[3-(dimethylamino)propyl]-N-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 136834803
N,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136876815
4-[(1-ethylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136956158
4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136956162

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 168658313) is 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is [N-]=[N+]=NCC1CC(=O)N(c2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is LPQUTHLEBUJBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O2/c10-14-13-3-6-1-9(17)15(4-6)7-2-8(16)12-5-11-7/h2,5-6H,1,3-4H2,(H,11,12,16).
What are the key properties of 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 234.22 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 168658313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).