6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol

C12H20N4O2 — CID 70741728

IUPAC6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol
SMILESCc1cnc(CNCC2(O)CNCCOC2)cn1
InChIInChI=1S/C12H20N4O2/c1-10-4-16-11(6-15-10)5-14-8-12(17)7-13-2-3-18-9-12/h4,6,13-14,17H,2-3,5,7-9H2,1H3
InChIKeySJBSZLYVRSXMLE-UHFFFAOYSA-N
MW252.32 g/mol
LogP-0.77
Rot. Bonds4

About 6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol

6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol (PubChem CID 70741728) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol
PubChem CID70741728
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol
SMILESCc1cnc(CNCC2(O)CNCCOC2)cn1
InChIInChI=1S/C12H20N4O2/c1-10-4-16-11(6-15-10)5-14-8-12(17)7-13-2-3-18-9-12/h4,6,13-14,17H,2-3,5,7-9H2,1H3
InChIKeySJBSZLYVRSXMLE-UHFFFAOYSA-N
XLogP-0.77
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol (CID 70741728) is 6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol is Cc1cnc(CNCC2(O)CNCCOC2)cn1.
What is the InChIKey of 6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol?
The InChIKey is SJBSZLYVRSXMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-10-4-16-11(6-15-10)5-14-8-12(17)7-13-2-3-18-9-12/h4,6,13-14,17H,2-3,5,7-9H2,1H3.
What are the key properties of 6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol?
6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol has a molecular weight of 252.32 g/mol, XLogP of -0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5-methylpyrazin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70741728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).