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

C10H12ClN3O2 — CID 168507027

IUPAC4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CC(CCl)CC2=O)cc(=O)[nH]1
InChIInChI=1S/C10H12ClN3O2/c1-6-12-8(3-9(15)13-6)14-5-7(4-11)2-10(14)16/h3,7H,2,4-5H2,1H3,(H,12,13,15)
InChIKeyLKXSUKZZJMKPGL-UHFFFAOYSA-N
MW241.68 g/mol
LogP0.67
Rot. Bonds2

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

4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 168507027) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID168507027
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CC(CCl)CC2=O)cc(=O)[nH]1
InChIInChI=1S/C10H12ClN3O2/c1-6-12-8(3-9(15)13-6)14-5-7(4-11)2-10(14)16/h3,7H,2,4-5H2,1H3,(H,12,13,15)
InChIKeyLKXSUKZZJMKPGL-UHFFFAOYSA-N
XLogP0.67
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 50.67
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

1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507627
1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507963
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696114
[1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675816
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile
CID 168507918
4-(chloromethyl)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168509279
4-(chloromethyl)-1-(2-chloro-6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168507873
4-(3-ethylpyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136958092
1-(5-bromo-4-chloro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509146
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 168508145
4-(chloromethyl)-1-(2-chloro-4-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168507867
1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507917

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one (CID 168507027) is 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(N2CC(CCl)CC2=O)cc(=O)[nH]1.
What is the InChIKey of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is LKXSUKZZJMKPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-6-12-8(3-9(15)13-6)14-5-7(4-11)2-10(14)16/h3,7H,2,4-5H2,1H3,(H,12,13,15).
What are the key properties of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one?
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 241.68 g/mol, XLogP of 0.67, 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]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 168507027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).