2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone

C13H20N4O3 — CID 70788494

IUPAC2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
SMILESCc1nc(N)nc(C)c1CC(=O)N1CCOCC(O)C1
InChIInChI=1S/C13H20N4O3/c1-8-11(9(2)16-13(14)15-8)5-12(19)17-3-4-20-7-10(18)6-17/h10,18H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyWYUAETMDIHCNOS-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.56
Rot. Bonds2

About 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone

2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone (PubChem CID 70788494) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
PubChem CID70788494
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
SMILESCc1nc(N)nc(C)c1CC(=O)N1CCOCC(O)C1
InChIInChI=1S/C13H20N4O3/c1-8-11(9(2)16-13(14)15-8)5-12(19)17-3-4-20-7-10(18)6-17/h10,18H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyWYUAETMDIHCNOS-UHFFFAOYSA-N
XLogP-0.56
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone (CID 70788494) is 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone is Cc1nc(N)nc(C)c1CC(=O)N1CCOCC(O)C1.
What is the InChIKey of 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone?
The InChIKey is WYUAETMDIHCNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8-11(9(2)16-13(14)15-8)5-12(19)17-3-4-20-7-10(18)6-17/h10,18H,3-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone?
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone has a molecular weight of 280.33 g/mol, XLogP of -0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 70788494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).