6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one

C9H15N3O — CID 82408370

IUPAC6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one
SMILESCC[C@H](C)[C@H](N)c1ccnc(=O)[nH]1
InChIInChI=1S/C9H15N3O/c1-3-6(2)8(10)7-4-5-11-9(13)12-7/h4-6,8H,3,10H2,1-2H3,(H,11,12,13)/t6-,8-/m0/s1
InChIKeyLJYUMLMSTVXXNL-XPUUQOCRSA-N
MW181.24 g/mol
LogP0.82
Rot. Bonds3

About 6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one

6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one (PubChem CID 82408370) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one
PubChem CID82408370
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one
SMILESCC[C@H](C)[C@H](N)c1ccnc(=O)[nH]1
InChIInChI=1S/C9H15N3O/c1-3-6(2)8(10)7-4-5-11-9(13)12-7/h4-6,8H,3,10H2,1-2H3,(H,11,12,13)/t6-,8-/m0/s1
InChIKeyLJYUMLMSTVXXNL-XPUUQOCRSA-N
XLogP0.82
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one?
The IUPAC name of 6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one (CID 82408370) is 6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one is CC[C@H](C)[C@H](N)c1ccnc(=O)[nH]1.
What is the InChIKey of 6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one?
The InChIKey is LJYUMLMSTVXXNL-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H15N3O/c1-3-6(2)8(10)7-4-5-11-9(13)12-7/h4-6,8H,3,10H2,1-2H3,(H,11,12,13)/t6-,8-/m0/s1.
What are the key properties of 6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one?
6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one has a molecular weight of 181.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-1-amino-2-methylbutyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 82408370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).