2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one

C11H14ClN3O2 — CID 136910421

IUPAC2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCCN1C[C@@H](c2cc(=O)[nH]c(CCl)n2)CC1=O
InChIInChI=1S/C11H14ClN3O2/c1-2-15-6-7(3-11(15)17)8-4-10(16)14-9(5-12)13-8/h4,7H,2-3,5-6H2,1H3,(H,13,14,16)/t7-/m0/s1
InChIKeyZKCFXUJGCZYMLD-ZETCQYMHSA-N
MW255.70 g/mol
LogP0.84
Rot. Bonds3

About 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one

2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136910421) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136910421
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCCN1C[C@@H](c2cc(=O)[nH]c(CCl)n2)CC1=O
InChIInChI=1S/C11H14ClN3O2/c1-2-15-6-7(3-11(15)17)8-4-10(16)14-9(5-12)13-8/h4,7H,2-3,5-6H2,1H3,(H,13,14,16)/t7-/m0/s1
InChIKeyZKCFXUJGCZYMLD-ZETCQYMHSA-N
XLogP0.84
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 ≤ 50.84
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-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 136910421) is 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one is CCN1C[C@@H](c2cc(=O)[nH]c(CCl)n2)CC1=O.
What is the InChIKey of 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is ZKCFXUJGCZYMLD-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-2-15-6-7(3-11(15)17)8-4-10(16)14-9(5-12)13-8/h4,7H,2-3,5-6H2,1H3,(H,13,14,16)/t7-/m0/s1.
What are the key properties of 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 255.70 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136910421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).