1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one

C9H8Cl2FN3O — CID 168509199

IUPAC1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ncnc(Cl)c1F
InChIInChI=1S/C9H8Cl2FN3O/c10-2-5-1-6(16)15(3-5)9-7(12)8(11)13-4-14-9/h4-5H,1-3H2
InChIKeyIGPYHXIJJFDWGT-UHFFFAOYSA-N
MW264.09 g/mol
LogP1.86
Rot. Bonds2

About 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one

1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168509199) has the molecular formula C9H8Cl2FN3O and a molecular weight of 264.09 g/mol. Its IUPAC name is 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168509199
Molecular FormulaC9H8Cl2FN3O
Molecular Weight264.09 g/mol
Exact Mass263.00
IUPAC Name1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ncnc(Cl)c1F
InChIInChI=1S/C9H8Cl2FN3O/c10-2-5-1-6(16)15(3-5)9-7(12)8(11)13-4-14-9/h4-5H,1-3H2
InChIKeyIGPYHXIJJFDWGT-UHFFFAOYSA-N
XLogP1.86
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 168505878
4-amino-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 168700907
1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509113
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-6-chloropyrimidine-5-carbaldehyde
CID 168661017
4-(chloromethyl)-1-(3,5-dibromo-4-chloro-2-pyridinyl)pyrrolidin-2-one
CID 168509171
1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670229
4-(chloromethyl)-1-(2,6-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168508594
4-(chloromethyl)-1-(3-hydroxy-2-pyridinyl)pyrrolidin-2-one
CID 168509192
4-amino-1-(4,6-dichloropyrimidin-5-yl)pyrrolidin-2-one
CID 168700417
4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one
CID 168509710
4-(aminomethyl)-1-(5,6-diaminopyrimidin-4-yl)pyrrolidin-2-one
CID 168661037
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one (CID 168509199) is 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1ncnc(Cl)c1F.
What is the InChIKey of 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is IGPYHXIJJFDWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2FN3O/c10-2-5-1-6(16)15(3-5)9-7(12)8(11)13-4-14-9/h4-5H,1-3H2.
What are the key properties of 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 264.09 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168509199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).