5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine

C12H19BrN4O — CID 128979202

IUPAC5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine
SMILESCO[C@H]1C[C@@H](CN(C)c2ncc(Br)cn2)N(C)C1
InChIInChI=1S/C12H19BrN4O/c1-16-8-11(18-3)4-10(16)7-17(2)12-14-5-9(13)6-15-12/h5-6,10-11H,4,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyWSPJCTZIRWJLRM-QWRGUYRKSA-N
MW315.22 g/mol
LogP1.39
Rot. Bonds4

About 5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine

5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine (PubChem CID 128979202) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine
PubChem CID128979202
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine
SMILESCO[C@H]1C[C@@H](CN(C)c2ncc(Br)cn2)N(C)C1
InChIInChI=1S/C12H19BrN4O/c1-16-8-11(18-3)4-10(16)7-17(2)12-14-5-9(13)6-15-12/h5-6,10-11H,4,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyWSPJCTZIRWJLRM-QWRGUYRKSA-N
XLogP1.39
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine (CID 128979202) is 5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine is CO[C@H]1C[C@@H](CN(C)c2ncc(Br)cn2)N(C)C1.
What is the InChIKey of 5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine?
The InChIKey is WSPJCTZIRWJLRM-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-16-8-11(18-3)4-10(16)7-17(2)12-14-5-9(13)6-15-12/h5-6,10-11H,4,7-8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of 5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine?
5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine has a molecular weight of 315.22 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 128979202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).