2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one

C16H24N4O3 — CID 118740967

IUPAC2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one
SMILESCC(C)C(=O)N1CCOC2(COCCN(c3ncccn3)C2)C1
InChIInChI=1S/C16H24N4O3/c1-13(2)14(21)19-7-9-23-16(10-19)11-20(6-8-22-12-16)15-17-4-3-5-18-15/h3-5,13H,6-12H2,1-2H3
InChIKeyWXJDBVDKZRVUIZ-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.57
Rot. Bonds2

About 2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one

2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one (PubChem CID 118740967) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one
PubChem CID118740967
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one
SMILESCC(C)C(=O)N1CCOC2(COCCN(c3ncccn3)C2)C1
InChIInChI=1S/C16H24N4O3/c1-13(2)14(21)19-7-9-23-16(10-19)11-20(6-8-22-12-16)15-17-4-3-5-18-15/h3-5,13H,6-12H2,1-2H3
InChIKeyWXJDBVDKZRVUIZ-UHFFFAOYSA-N
XLogP0.57
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one (CID 118740967) is 2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one is CC(C)C(=O)N1CCOC2(COCCN(c3ncccn3)C2)C1.
What is the InChIKey of 2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one?
The InChIKey is WXJDBVDKZRVUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-13(2)14(21)19-7-9-23-16(10-19)11-20(6-8-22-12-16)15-17-4-3-5-18-15/h3-5,13H,6-12H2,1-2H3.
What are the key properties of 2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one?
2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one has a molecular weight of 320.39 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one is sourced from PubChem (CID 118740967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).