1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one

C14H12BrN3O — CID 116976898

IUPAC1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one
SMILESO=C1CCN(c2ncc(-c3ccc(Br)cc3)cn2)C1
InChIInChI=1S/C14H12BrN3O/c15-12-3-1-10(2-4-12)11-7-16-14(17-8-11)18-6-5-13(19)9-18/h1-4,7-8H,5-6,9H2
InChIKeyBNHDYDGQWASRAO-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.69
Rot. Bonds2

About 1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one

1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one (PubChem CID 116976898) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one
PubChem CID116976898
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one
SMILESO=C1CCN(c2ncc(-c3ccc(Br)cc3)cn2)C1
InChIInChI=1S/C14H12BrN3O/c15-12-3-1-10(2-4-12)11-7-16-14(17-8-11)18-6-5-13(19)9-18/h1-4,7-8H,5-6,9H2
InChIKeyBNHDYDGQWASRAO-UHFFFAOYSA-N
XLogP2.69
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one?
The IUPAC name of 1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one (CID 116976898) is 1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one.
What is the SMILES notation for 1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one?
The canonical SMILES for 1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one is O=C1CCN(c2ncc(-c3ccc(Br)cc3)cn2)C1.
What is the InChIKey of 1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one?
The InChIKey is BNHDYDGQWASRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c15-12-3-1-10(2-4-12)11-7-16-14(17-8-11)18-6-5-13(19)9-18/h1-4,7-8H,5-6,9H2.
What are the key properties of 1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one?
1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one has a molecular weight of 318.17 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one is sourced from PubChem (CID 116976898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).