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

C11H14ClN3O2 — CID 168507227

IUPAC2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(N2CC(CCl)CC2=O)n1
InChIInChI=1S/C11H14ClN3O2/c1-2-8-4-9(16)14-11(13-8)15-6-7(5-12)3-10(15)17/h4,7H,2-3,5-6H2,1H3,(H,13,14,16)
InChIKeyPIXQIUVNEFNXKQ-UHFFFAOYSA-N
MW255.70 g/mol
LogP0.92
Rot. Bonds3

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

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 168507227) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID168507227
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(N2CC(CCl)CC2=O)n1
InChIInChI=1S/C11H14ClN3O2/c1-2-8-4-9(16)14-11(13-8)15-6-7(5-12)3-10(15)17/h4,7H,2-3,5-6H2,1H3,(H,13,14,16)
InChIKeyPIXQIUVNEFNXKQ-UHFFFAOYSA-N
XLogP0.92
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one (CID 168507227) is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(N2CC(CCl)CC2=O)n1.
What is the InChIKey of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is PIXQIUVNEFNXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-2-8-4-9(16)14-11(13-8)15-6-7(5-12)3-10(15)17/h4,7H,2-3,5-6H2,1H3,(H,13,14,16).
What are the key properties of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one?
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 255.70 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 168507227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).