6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one

C11H16N4O2 — CID 20590207

IUPAC6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(Cc2ccncn2)C1=O
InChIInChI=1S/C11H16N4O2/c1-12-10-7-17-5-4-15(11(10)16)6-9-2-3-13-8-14-9/h2-3,8,10,12H,4-7H2,1H3
InChIKeyZTIQBLUAAWCUHI-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.58
Rot. Bonds3

About 6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one

6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one (PubChem CID 20590207) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one
PubChem CID20590207
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(Cc2ccncn2)C1=O
InChIInChI=1S/C11H16N4O2/c1-12-10-7-17-5-4-15(11(10)16)6-9-2-3-13-8-14-9/h2-3,8,10,12H,4-7H2,1H3
InChIKeyZTIQBLUAAWCUHI-UHFFFAOYSA-N
XLogP-0.58
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one
CID 20590162
4-(2,2-dimethylpropyl)-6-(methylamino)-1,4-oxazepan-5-one
CID 22985226
4-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one
CID 20589927
4-(cyclopentylmethyl)-6-(methylamino)-1,4-oxazepan-5-one
CID 22985037
6-(methylamino)-4-pyrazin-2-yl-1,4-oxazepan-5-one
CID 20590202
5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one
CID 20590041
6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one
CID 20590175
6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one
CID 20590208
6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one
CID 22985266
3-propan-2-yl-1-(pyrimidin-4-ylmethyl)piperazine-2,5-dione
CID 114112313
5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one
CID 20590048
4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one
CID 20589875

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one?
The IUPAC name of 6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one (CID 20590207) is 6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one.
What is the SMILES notation for 6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one?
The canonical SMILES for 6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one is CNC1COCCN(Cc2ccncn2)C1=O.
What is the InChIKey of 6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one?
The InChIKey is ZTIQBLUAAWCUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-12-10-7-17-5-4-15(11(10)16)6-9-2-3-13-8-14-9/h2-3,8,10,12H,4-7H2,1H3.
What are the key properties of 6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one?
6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one has a molecular weight of 236.27 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one is sourced from PubChem (CID 20590207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).