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

C10H12ClN3O2S — CID 168507630

IUPAC4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(N2CC(CCl)CC2=O)cc(=O)[nH]1
InChIInChI=1S/C10H12ClN3O2S/c1-17-10-12-7(3-8(15)13-10)14-5-6(4-11)2-9(14)16/h3,6H,2,4-5H2,1H3,(H,12,13,15)
InChIKeyHSLWGSAQIIAYOK-UHFFFAOYSA-N
MW273.75 g/mol
LogP1.08
Rot. Bonds3

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

4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 168507630) has the molecular formula C10H12ClN3O2S and a molecular weight of 273.75 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID168507630
Molecular FormulaC10H12ClN3O2S
Molecular Weight273.75 g/mol
Exact Mass273.03
IUPAC Name4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(N2CC(CCl)CC2=O)cc(=O)[nH]1
InChIInChI=1S/C10H12ClN3O2S/c1-17-10-12-7(3-8(15)13-10)14-5-6(4-11)2-9(14)16/h3,6H,2,4-5H2,1H3,(H,12,13,15)
InChIKeyHSLWGSAQIIAYOK-UHFFFAOYSA-N
XLogP1.08
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 168507630) is 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(N2CC(CCl)CC2=O)cc(=O)[nH]1.
What is the InChIKey of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is HSLWGSAQIIAYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S/c1-17-10-12-7(3-8(15)13-10)14-5-6(4-11)2-9(14)16/h3,6H,2,4-5H2,1H3,(H,12,13,15).
What are the key properties of 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one?
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 273.75 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 168507630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).