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

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Related Compounds

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CID 49758445
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CID 58482835
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CID 82409519
CID 82409519
CID 123306534
CID 123306534
CID 161580640
CID 161580640
CID 80445491
CID 80445491
CID 80445540
CID 80445540
CID 80445565
CID 80445565
CID 82408358
CID 82408358

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).