2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane

C18H26N6O — CID 131640989

IUPAC2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESCn1cc(CN2CCCC3(COCCN(c4ncccn4)C3)C2)cn1
InChIInChI=1S/C18H26N6O/c1-22-11-16(10-21-22)12-23-7-2-4-18(13-23)14-24(8-9-25-15-18)17-19-5-3-6-20-17/h3,5-6,10-11H,2,4,7-9,12-15H2,1H3
InChIKeyMMQOMOBAVHSJRG-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.33
Rot. Bonds3

About 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane

2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane (PubChem CID 131640989) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
PubChem CID131640989
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESCn1cc(CN2CCCC3(COCCN(c4ncccn4)C3)C2)cn1
InChIInChI=1S/C18H26N6O/c1-22-11-16(10-21-22)12-23-7-2-4-18(13-23)14-24(8-9-25-15-18)17-19-5-3-6-20-17/h3,5-6,10-11H,2,4,7-9,12-15H2,1H3
InChIKeyMMQOMOBAVHSJRG-UHFFFAOYSA-N
XLogP1.33
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane (CID 131640989) is 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane is Cn1cc(CN2CCCC3(COCCN(c4ncccn4)C3)C2)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane?
The InChIKey is MMQOMOBAVHSJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-22-11-16(10-21-22)12-23-7-2-4-18(13-23)14-24(8-9-25-15-18)17-19-5-3-6-20-17/h3,5-6,10-11H,2,4,7-9,12-15H2,1H3.
What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane?
2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane has a molecular weight of 342.45 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane is sourced from PubChem (CID 131640989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).