4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one

C9H8BrClFN3O — CID 168505878

IUPAC4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ncnc(Cl)c1F
InChIInChI=1S/C9H8BrClFN3O/c10-2-5-1-6(16)15(3-5)9-7(12)8(11)13-4-14-9/h4-5H,1-3H2
InChIKeyQKECWNCAWZJGOP-UHFFFAOYSA-N
MW308.54 g/mol
LogP2.02
Rot. Bonds2

About 4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one

4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one (PubChem CID 168505878) has the molecular formula C9H8BrClFN3O and a molecular weight of 308.54 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
PubChem CID168505878
Molecular FormulaC9H8BrClFN3O
Molecular Weight308.54 g/mol
Exact Mass306.95
IUPAC Name4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ncnc(Cl)c1F
InChIInChI=1S/C9H8BrClFN3O/c10-2-5-1-6(16)15(3-5)9-7(12)8(11)13-4-14-9/h4-5H,1-3H2
InChIKeyQKECWNCAWZJGOP-UHFFFAOYSA-N
XLogP2.02
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 52.02
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

1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509199
4-amino-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 168700907
4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168505634
4-(bromomethyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-2-one
CID 168506043
4-(bromomethyl)-1-(3-fluoro-2-pyridinyl)pyrrolidin-2-one
CID 168505869
4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one
CID 168505923
1-(3-aminopyrazin-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506379
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-6-chloropyrimidine-5-carbaldehyde
CID 168661017
4-(bromomethyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one
CID 168504806
4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
CID 168505640
1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670229
4-(bromomethyl)-1-(6-chloro-3-pyridinyl)pyrrolidin-2-one
CID 168505603

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one (CID 168505878) is 4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1ncnc(Cl)c1F.
What is the InChIKey of 4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one?
The InChIKey is QKECWNCAWZJGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClFN3O/c10-2-5-1-6(16)15(3-5)9-7(12)8(11)13-4-14-9/h4-5H,1-3H2.
What are the key properties of 4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one has a molecular weight of 308.54 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 168505878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).