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

C9H9Cl2N3O2 — CID 168509627

IUPAC4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESO=C1CC(CCl)CN1c1nc(Cl)cc(=O)[nH]1
InChIInChI=1S/C9H9Cl2N3O2/c10-3-5-1-8(16)14(4-5)9-12-6(11)2-7(15)13-9/h2,5H,1,3-4H2,(H,12,13,15)
InChIKeyHJIVMQKVXISCCX-UHFFFAOYSA-N
MW262.10 g/mol
LogP1.01
Rot. Bonds2

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

4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 168509627) has the molecular formula C9H9Cl2N3O2 and a molecular weight of 262.10 g/mol. Its IUPAC name is 4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID168509627
Molecular FormulaC9H9Cl2N3O2
Molecular Weight262.10 g/mol
Exact Mass261.01
IUPAC Name4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESO=C1CC(CCl)CN1c1nc(Cl)cc(=O)[nH]1
InChIInChI=1S/C9H9Cl2N3O2/c10-3-5-1-8(16)14(4-5)9-12-6(11)2-7(15)13-9/h2,5H,1,3-4H2,(H,12,13,15)
InChIKeyHJIVMQKVXISCCX-UHFFFAOYSA-N
XLogP1.01
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 168509627) is 4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is O=C1CC(CCl)CN1c1nc(Cl)cc(=O)[nH]1.
What is the InChIKey of 4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is HJIVMQKVXISCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3O2/c10-3-5-1-8(16)14(4-5)9-12-6(11)2-7(15)13-9/h2,5H,1,3-4H2,(H,12,13,15).
What are the key properties of 4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 262.10 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 168509627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).