5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one

C9H12BrN5O — CID 116796036

IUPAC5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one
SMILESNc1cc(Br)nc(NCC2CCC(=O)N2)n1
InChIInChI=1S/C9H12BrN5O/c10-6-3-7(11)15-9(14-6)12-4-5-1-2-8(16)13-5/h3,5H,1-2,4H2,(H,13,16)(H3,11,12,14,15)
InChIKeyNYKLDLXOYLBJNE-UHFFFAOYSA-N
MW286.13 g/mol
LogP0.51
Rot. Bonds3

About 5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one

5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one (PubChem CID 116796036) has the molecular formula C9H12BrN5O and a molecular weight of 286.13 g/mol. Its IUPAC name is 5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one
PubChem CID116796036
Molecular FormulaC9H12BrN5O
Molecular Weight286.13 g/mol
Exact Mass285.02
IUPAC Name5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one
SMILESNc1cc(Br)nc(NCC2CCC(=O)N2)n1
InChIInChI=1S/C9H12BrN5O/c10-6-3-7(11)15-9(14-6)12-4-5-1-2-8(16)13-5/h3,5H,1-2,4H2,(H,13,16)(H3,11,12,14,15)
InChIKeyNYKLDLXOYLBJNE-UHFFFAOYSA-N
XLogP0.51
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one (CID 116796036) is 5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one is Nc1cc(Br)nc(NCC2CCC(=O)N2)n1.
What is the InChIKey of 5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one?
The InChIKey is NYKLDLXOYLBJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5O/c10-6-3-7(11)15-9(14-6)12-4-5-1-2-8(16)13-5/h3,5H,1-2,4H2,(H,13,16)(H3,11,12,14,15).
What are the key properties of 5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one?
5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one has a molecular weight of 286.13 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 116796036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).