5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione

C11H19N3O3 — CID 28724672

IUPAC5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCC[C@@H](CO)NCc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H19N3O3/c1-4-9(7-15)12-5-8-6-13(2)11(17)14(3)10(8)16/h6,9,12,15H,4-5,7H2,1-3H3/t9-/m0/s1
InChIKeyXSZQPTUDAKRZCP-VIFPVBQESA-N
MW241.29 g/mol
LogP-1.06
Rot. Bonds5

About 5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione

5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 28724672) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID28724672
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCC[C@@H](CO)NCc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H19N3O3/c1-4-9(7-15)12-5-8-6-13(2)11(17)14(3)10(8)16/h6,9,12,15H,4-5,7H2,1-3H3/t9-/m0/s1
InChIKeyXSZQPTUDAKRZCP-VIFPVBQESA-N
XLogP-1.06
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 28724672) is 5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione is CC[C@@H](CO)NCc1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of 5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is XSZQPTUDAKRZCP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N3O3/c1-4-9(7-15)12-5-8-6-13(2)11(17)14(3)10(8)16/h6,9,12,15H,4-5,7H2,1-3H3/t9-/m0/s1.
What are the key properties of 5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 241.29 g/mol, XLogP of -1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 28724672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).