4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one

C9H10ClN3O — CID 168509710

IUPAC4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccncn1
InChIInChI=1S/C9H10ClN3O/c10-4-7-3-9(14)13(5-7)8-1-2-11-6-12-8/h1-2,6-7H,3-5H2
InChIKeyXLPSCCOEBZOFHS-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.07
Rot. Bonds2

About 4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one

4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one (PubChem CID 168509710) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one
PubChem CID168509710
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccncn1
InChIInChI=1S/C9H10ClN3O/c10-4-7-3-9(14)13(5-7)8-1-2-11-6-12-8/h1-2,6-7H,3-5H2
InChIKeyXLPSCCOEBZOFHS-UHFFFAOYSA-N
XLogP1.07
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride
CID 168674585
5-oxo-1-pyrimidin-4-ylpyrrolidine-3-sulfonyl fluoride
CID 168716305
4-(chloromethyl)-1-(3-hydroxy-2-pyridinyl)pyrrolidin-2-one
CID 168509192
1-(5-bromo-4-chloro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509146
4-(chloromethyl)-1-(2-nitro-3-pyridinyl)pyrrolidin-2-one
CID 168509536
4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168509727
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508876
4-(chloromethyl)-1-(6-phenyl-3-pyridinyl)pyrrolidin-2-one
CID 168508921
4-(chloromethyl)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168509279
1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509199
5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168509330

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one (CID 168509710) is 4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one is O=C1CC(CCl)CN1c1ccncn1.
What is the InChIKey of 4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one?
The InChIKey is XLPSCCOEBZOFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c10-4-7-3-9(14)13(5-7)8-1-2-11-6-12-8/h1-2,6-7H,3-5H2.
What are the key properties of 4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one?
4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one has a molecular weight of 211.65 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one is sourced from PubChem (CID 168509710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).