1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C9H8BrCl2N3OS — CID 168671847

IUPAC1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1nc(Cl)c(Br)c(Cl)n1
InChIInChI=1S/C9H8BrCl2N3OS/c10-6-7(11)13-9(14-8(6)12)15-2-4(3-17)1-5(15)16/h4,17H,1-3H2
InChIKeyFPLRLXDBGCOMNB-UHFFFAOYSA-N
MW357.06 g/mol
LogP2.83
Rot. Bonds2

About 1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671847) has the molecular formula C9H8BrCl2N3OS and a molecular weight of 357.06 g/mol. Its IUPAC name is 1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671847
Molecular FormulaC9H8BrCl2N3OS
Molecular Weight357.06 g/mol
Exact Mass354.89
IUPAC Name1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1nc(Cl)c(Br)c(Cl)n1
InChIInChI=1S/C9H8BrCl2N3OS/c10-6-7(11)13-9(14-8(6)12)15-2-4(3-17)1-5(15)16/h4,17H,1-3H2
InChIKeyFPLRLXDBGCOMNB-UHFFFAOYSA-N
XLogP2.83
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.06
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-6-methylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670618
1-(5-bromo-4,6-dichloropyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712655
4-(azidomethyl)-1-(5-bromo-4-chloro-6-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168657003
1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671845
1-(5-bromo-6-chloro-3-nitro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671354
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
[1-(4,6-dichloro-5-formylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683290
1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670538
1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670637
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
1-(6-chloropyridazin-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671631

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671847) is 1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1nc(Cl)c(Br)c(Cl)n1.
What is the InChIKey of 1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is FPLRLXDBGCOMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2N3OS/c10-6-7(11)13-9(14-8(6)12)15-2-4(3-17)1-5(15)16/h4,17H,1-3H2.
What are the key properties of 1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 357.06 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).