5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide

C11H18BrIN4 — CID 126801262

IUPAC5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide
SMILESC[C@H]1CC[C@@H](CNc2ncc(Br)cn2)N1C.I
InChIInChI=1S/C11H17BrN4.HI/c1-8-3-4-10(16(8)2)7-15-11-13-5-9(12)6-14-11;/h5-6,8,10H,3-4,7H2,1-2H3,(H,13,14,15);1H/t8-,10-;/m0./s1
InChIKeyBSVNQSVFBOFWPF-GNAZCLTHSA-N
MW413.10 g/mol
LogP2.75
Rot. Bonds3

About 5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide

5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide (PubChem CID 126801262) has the molecular formula C11H18BrIN4 and a molecular weight of 413.10 g/mol. Its IUPAC name is 5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound Name5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide
PubChem CID126801262
Molecular FormulaC11H18BrIN4
Molecular Weight413.10 g/mol
Exact Mass411.98
IUPAC Name5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide
SMILESC[C@H]1CC[C@@H](CNc2ncc(Br)cn2)N1C.I
InChIInChI=1S/C11H17BrN4.HI/c1-8-3-4-10(16(8)2)7-15-11-13-5-9(12)6-14-11;/h5-6,8,10H,3-4,7H2,1-2H3,(H,13,14,15);1H/t8-,10-;/m0./s1
InChIKeyBSVNQSVFBOFWPF-GNAZCLTHSA-N
XLogP2.75
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.10
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide?
The IUPAC name of 5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide (CID 126801262) is 5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide.
What is the SMILES notation for 5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide?
The canonical SMILES for 5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide is C[C@H]1CC[C@@H](CNc2ncc(Br)cn2)N1C.I.
What is the InChIKey of 5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide?
The InChIKey is BSVNQSVFBOFWPF-GNAZCLTHSA-N. The full InChI is InChI=1S/C11H17BrN4.HI/c1-8-3-4-10(16(8)2)7-15-11-13-5-9(12)6-14-11;/h5-6,8,10H,3-4,7H2,1-2H3,(H,13,14,15);1H/t8-,10-;/m0./s1.
What are the key properties of 5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide?
5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide has a molecular weight of 413.10 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]pyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 126801262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).