4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C16H22N6O2 — CID 118742926

IUPAC4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESc1cnc(N2CCOCC3(CN(Cc4ccn[nH]4)CCO3)C2)nc1
InChIInChI=1S/C16H22N6O2/c1-3-17-15(18-4-1)22-7-8-23-13-16(12-22)11-21(6-9-24-16)10-14-2-5-19-20-14/h1-5H,6-13H2,(H,19,20)
InChIKeyGUNSIQCYODVFTN-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.31
Rot. Bonds3

About 4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 118742926) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID118742926
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESc1cnc(N2CCOCC3(CN(Cc4ccn[nH]4)CCO3)C2)nc1
InChIInChI=1S/C16H22N6O2/c1-3-17-15(18-4-1)22-7-8-23-13-16(12-22)11-21(6-9-24-16)10-14-2-5-19-20-14/h1-5H,6-13H2,(H,19,20)
InChIKeyGUNSIQCYODVFTN-UHFFFAOYSA-N
XLogP0.31
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of 4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 118742926) is 4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for 4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for 4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is c1cnc(N2CCOCC3(CN(Cc4ccn[nH]4)CCO3)C2)nc1.
What is the InChIKey of 4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is GUNSIQCYODVFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-3-17-15(18-4-1)22-7-8-23-13-16(12-22)11-21(6-9-24-16)10-14-2-5-19-20-14/h1-5H,6-13H2,(H,19,20).
What are the key properties of 4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 330.39 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 118742926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).