9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

C19H30N4O2 — CID 72868765

IUPAC9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCc1nc(N2CCCC2)nc(N2CCC3(CC2)OCCCC3O)c1C
InChIInChI=1S/C19H30N4O2/c1-14-15(2)20-18(23-9-3-4-10-23)21-17(14)22-11-7-19(8-12-22)16(24)6-5-13-25-19/h16,24H,3-13H2,1-2H3
InChIKeyMYQSRSMOOKEQHV-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.20
Rot. Bonds2

About 9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol (PubChem CID 72868765) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
PubChem CID72868765
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCc1nc(N2CCCC2)nc(N2CCC3(CC2)OCCCC3O)c1C
InChIInChI=1S/C19H30N4O2/c1-14-15(2)20-18(23-9-3-4-10-23)21-17(14)22-11-7-19(8-12-22)16(24)6-5-13-25-19/h16,24H,3-13H2,1-2H3
InChIKeyMYQSRSMOOKEQHV-UHFFFAOYSA-N
XLogP2.20
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The IUPAC name of 9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol (CID 72868765) is 9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol.
What is the SMILES notation for 9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The canonical SMILES for 9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol is Cc1nc(N2CCCC2)nc(N2CCC3(CC2)OCCCC3O)c1C.
What is the InChIKey of 9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The InChIKey is MYQSRSMOOKEQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14-15(2)20-18(23-9-3-4-10-23)21-17(14)22-11-7-19(8-12-22)16(24)6-5-13-25-19/h16,24H,3-13H2,1-2H3.
What are the key properties of 9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol has a molecular weight of 346.48 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol is sourced from PubChem (CID 72868765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).