[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

C13H17BrN4O — CID 166602420

IUPAC[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2ncc(Br)cn2)C1)N1CCCC1
InChIInChI=1S/C13H17BrN4O/c14-11-7-15-13(16-8-11)18-6-3-10(9-18)12(19)17-4-1-2-5-17/h7-8,10H,1-6,9H2
InChIKeyDFLXOILXFULBCA-UHFFFAOYSA-N
MW325.21 g/mol
LogP1.69
Rot. Bonds2

About [1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 166602420) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is [1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID166602420
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2ncc(Br)cn2)C1)N1CCCC1
InChIInChI=1S/C13H17BrN4O/c14-11-7-15-13(16-8-11)18-6-3-10(9-18)12(19)17-4-1-2-5-17/h7-8,10H,1-6,9H2
InChIKeyDFLXOILXFULBCA-UHFFFAOYSA-N
XLogP1.69
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (CID 166602420) is [1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(c2ncc(Br)cn2)C1)N1CCCC1.
What is the InChIKey of [1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DFLXOILXFULBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c14-11-7-15-13(16-8-11)18-6-3-10(9-18)12(19)17-4-1-2-5-17/h7-8,10H,1-6,9H2.
What are the key properties of [1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 325.21 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 166602420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).