2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone

C13H19N3O3 — CID 95840958

IUPAC2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCOCC(=O)N1CCOC[C@@H](Cc2ccncn2)C1
InChIInChI=1S/C13H19N3O3/c1-18-9-13(17)16-4-5-19-8-11(7-16)6-12-2-3-14-10-15-12/h2-3,10-11H,4-9H2,1H3/t11-/m0/s1
InChIKeyYMRCOUQMRSPVJU-NSHDSACASA-N
MW265.31 g/mol
LogP0.14
Rot. Bonds4

About 2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone

2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 95840958) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID95840958
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCOCC(=O)N1CCOC[C@@H](Cc2ccncn2)C1
InChIInChI=1S/C13H19N3O3/c1-18-9-13(17)16-4-5-19-8-11(7-16)6-12-2-3-14-10-15-12/h2-3,10-11H,4-9H2,1H3/t11-/m0/s1
InChIKeyYMRCOUQMRSPVJU-NSHDSACASA-N
XLogP0.14
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone (CID 95840958) is 2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone is COCC(=O)N1CCOC[C@@H](Cc2ccncn2)C1.
What is the InChIKey of 2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is YMRCOUQMRSPVJU-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O3/c1-18-9-13(17)16-4-5-19-8-11(7-16)6-12-2-3-14-10-15-12/h2-3,10-11H,4-9H2,1H3/t11-/m0/s1.
What are the key properties of 2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 265.31 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 95840958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).