9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C18H27N5O2 — CID 72847167

IUPAC9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESNc1nccc(N2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)n1
InChIInChI=1S/C18H27N5O2/c19-17-20-8-4-15(21-17)22-9-6-18(7-10-22)5-3-16(24)23(13-18)12-14-2-1-11-25-14/h4,8,14H,1-3,5-7,9-13H2,(H2,19,20,21)
InChIKeySGQZCPOHRLUBAW-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.45
Rot. Bonds3

About 9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72847167) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72847167
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESNc1nccc(N2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)n1
InChIInChI=1S/C18H27N5O2/c19-17-20-8-4-15(21-17)22-9-6-18(7-10-22)5-3-16(24)23(13-18)12-14-2-1-11-25-14/h4,8,14H,1-3,5-7,9-13H2,(H2,19,20,21)
InChIKeySGQZCPOHRLUBAW-UHFFFAOYSA-N
XLogP1.45
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72847167) is 9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is Nc1nccc(N2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)n1.
What is the InChIKey of 9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is SGQZCPOHRLUBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c19-17-20-8-4-15(21-17)22-9-6-18(7-10-22)5-3-16(24)23(13-18)12-14-2-1-11-25-14/h4,8,14H,1-3,5-7,9-13H2,(H2,19,20,21).
What are the key properties of 9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 345.45 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72847167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).