8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine

C16H22N6O — CID 118743757

IUPAC8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESc1cnc(NC2COC3(CCN(Cc4ccn[nH]4)CC3)C2)nc1
InChIInChI=1S/C16H22N6O/c1-5-17-15(18-6-1)20-14-10-16(23-12-14)3-8-22(9-4-16)11-13-2-7-19-21-13/h1-2,5-7,14H,3-4,8-12H2,(H,19,21)(H,17,18,20)
InChIKeyDEMDENGNBBXLHB-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.44
Rot. Bonds4

About 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine

8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine (PubChem CID 118743757) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
PubChem CID118743757
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESc1cnc(NC2COC3(CCN(Cc4ccn[nH]4)CC3)C2)nc1
InChIInChI=1S/C16H22N6O/c1-5-17-15(18-6-1)20-14-10-16(23-12-14)3-8-22(9-4-16)11-13-2-7-19-21-13/h1-2,5-7,14H,3-4,8-12H2,(H,19,21)(H,17,18,20)
InChIKeyDEMDENGNBBXLHB-UHFFFAOYSA-N
XLogP1.44
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The IUPAC name of 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine (CID 118743757) is 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The canonical SMILES for 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine is c1cnc(NC2COC3(CCN(Cc4ccn[nH]4)CC3)C2)nc1.
What is the InChIKey of 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The InChIKey is DEMDENGNBBXLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-5-17-15(18-6-1)20-14-10-16(23-12-14)3-8-22(9-4-16)11-13-2-7-19-21-13/h1-2,5-7,14H,3-4,8-12H2,(H,19,21)(H,17,18,20).
What are the key properties of 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine has a molecular weight of 314.39 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 118743757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).