2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one

C12H17N3O3 — CID 135771797

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C12H17N3O3/c1-9-8-10(16)14-11(13-9)15-4-2-12(3-5-15)17-6-7-18-12/h8H,2-7H2,1H3,(H,13,14,16)
InChIKeyXCVPQZIUJZZDDA-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.42
Rot. Bonds1

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135771797) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135771797
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C12H17N3O3/c1-9-8-10(16)14-11(13-9)15-4-2-12(3-5-15)17-6-7-18-12/h8H,2-7H2,1H3,(H,13,14,16)
InChIKeyXCVPQZIUJZZDDA-UHFFFAOYSA-N
XLogP0.42
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one (CID 135771797) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N2CCC3(CC2)OCCO3)n1.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XCVPQZIUJZZDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-8-10(16)14-11(13-9)15-4-2-12(3-5-15)17-6-7-18-12/h8H,2-7H2,1H3,(H,13,14,16).
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 251.29 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135771797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).