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

C9H10ClN3O2 — CID 168509387

IUPAC4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESO=C1CC(CCl)CN1c1cc(=O)[nH]cn1
InChIInChI=1S/C9H10ClN3O2/c10-3-6-1-9(15)13(4-6)7-2-8(14)12-5-11-7/h2,5-6H,1,3-4H2,(H,11,12,14)
InChIKeyGVESNUCTQPQYCY-UHFFFAOYSA-N
MW227.65 g/mol
LogP0.36
Rot. Bonds2

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

4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 168509387) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID168509387
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESO=C1CC(CCl)CN1c1cc(=O)[nH]cn1
InChIInChI=1S/C9H10ClN3O2/c10-3-6-1-9(15)13(4-6)7-2-8(14)12-5-11-7/h2,5-6H,1,3-4H2,(H,11,12,14)
InChIKeyGVESNUCTQPQYCY-UHFFFAOYSA-N
XLogP0.36
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-3-[(5-oxopyrrolidin-3-yl)methyl]pyrimidin-4-one
CID 131172147
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168502746
4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168502988
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 168507027
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one
CID 168507630
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 168507969
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168508144
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 168508145
5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168509246
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-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168509627

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 168509387) is 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is O=C1CC(CCl)CN1c1cc(=O)[nH]cn1.
What is the InChIKey of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is GVESNUCTQPQYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c10-3-6-1-9(15)13(4-6)7-2-8(14)12-5-11-7/h2,5-6H,1,3-4H2,(H,11,12,14).
What are the key properties of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 227.65 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 168509387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).