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

C10H12ClN3O2 — CID 168507969

IUPAC2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CC(CCl)CC2=O)n1
InChIInChI=1S/C10H12ClN3O2/c1-6-2-8(15)13-10(12-6)14-5-7(4-11)3-9(14)16/h2,7H,3-5H2,1H3,(H,12,13,15)
InChIKeyFPNLVKRPJYOTLS-UHFFFAOYSA-N
MW241.68 g/mol
LogP0.67
Rot. Bonds2

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

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 168507969) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID168507969
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CC(CCl)CC2=O)n1
InChIInChI=1S/C10H12ClN3O2/c1-6-2-8(15)13-10(12-6)14-5-7(4-11)3-9(14)16/h2,7H,3-5H2,1H3,(H,12,13,15)
InChIKeyFPNLVKRPJYOTLS-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 168507969) is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N2CC(CCl)CC2=O)n1.
What is the InChIKey of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is FPNLVKRPJYOTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-6-2-8(15)13-10(12-6)14-5-7(4-11)3-9(14)16/h2,7H,3-5H2,1H3,(H,12,13,15).
What are the key properties of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-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 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 168507969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).