1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one

C14H12BrN3OS — CID 168710760

IUPAC1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1nccc(-c2cccc(Br)c2)n1
InChIInChI=1S/C14H12BrN3OS/c15-10-3-1-2-9(6-10)12-4-5-16-14(17-12)18-8-11(20)7-13(18)19/h1-6,11,20H,7-8H2
InChIKeyBPXPFSVUYUANBE-UHFFFAOYSA-N
MW350.24 g/mol
LogP2.94
Rot. Bonds2

About 1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one

1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168710760) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one
PubChem CID168710760
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1nccc(-c2cccc(Br)c2)n1
InChIInChI=1S/C14H12BrN3OS/c15-10-3-1-2-9(6-10)12-4-5-16-14(17-12)18-8-11(20)7-13(18)19/h1-6,11,20H,7-8H2
InChIKeyBPXPFSVUYUANBE-UHFFFAOYSA-N
XLogP2.94
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one (CID 168710760) is 1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1nccc(-c2cccc(Br)c2)n1.
What is the InChIKey of 1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is BPXPFSVUYUANBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c15-10-3-1-2-9(6-10)12-4-5-16-14(17-12)18-8-11(20)7-13(18)19/h1-6,11,20H,7-8H2.
What are the key properties of 1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one?
1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 350.24 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromophenyl)pyrimidin-2-yl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168710760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).