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

C9H11BrN4O — CID 122617109

IUPAC(4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](CNc2ncc(Br)cn2)CN1
InChIInChI=1S/C9H11BrN4O/c10-7-4-13-9(14-5-7)12-3-6-1-8(15)11-2-6/h4-6H,1-3H2,(H,11,15)(H,12,13,14)/t6-/m1/s1
InChIKeyMJGQYYYLUIFLNP-ZCFIWIBFSA-N
MW271.12 g/mol
LogP0.79
Rot. Bonds3

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

(4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one (PubChem CID 122617109) has the molecular formula C9H11BrN4O and a molecular weight of 271.12 g/mol. Its IUPAC name is (4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one
PubChem CID122617109
Molecular FormulaC9H11BrN4O
Molecular Weight271.12 g/mol
Exact Mass270.01
IUPAC Name(4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](CNc2ncc(Br)cn2)CN1
InChIInChI=1S/C9H11BrN4O/c10-7-4-13-9(14-5-7)12-3-6-1-8(15)11-2-6/h4-6H,1-3H2,(H,11,15)(H,12,13,14)/t6-/m1/s1
InChIKeyMJGQYYYLUIFLNP-ZCFIWIBFSA-N
XLogP0.79
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one (CID 122617109) is (4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one is O=C1C[C@@H](CNc2ncc(Br)cn2)CN1.
What is the InChIKey of (4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one?
The InChIKey is MJGQYYYLUIFLNP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11BrN4O/c10-7-4-13-9(14-5-7)12-3-6-1-8(15)11-2-6/h4-6H,1-3H2,(H,11,15)(H,12,13,14)/t6-/m1/s1.
What are the key properties of (4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one?
(4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one has a molecular weight of 271.12 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 122617109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).