3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one

C21H27N3O2 — CID 145209939

IUPAC3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)C3)n(C)c(=O)c1-c1ccccc1
InChIInChI=1S/C21H27N3O2/c1-15-13-21(14-26-15)9-11-24(12-10-21)20-22-16(2)18(19(25)23(20)3)17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3/t15-/m0/s1
InChIKeyRFCIXVQIJAQIMQ-HNNXBMFYSA-N
MW353.47 g/mol
LogP3.15
Rot. Bonds2

About 3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one

3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one (PubChem CID 145209939) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one
PubChem CID145209939
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)C3)n(C)c(=O)c1-c1ccccc1
InChIInChI=1S/C21H27N3O2/c1-15-13-21(14-26-15)9-11-24(12-10-21)20-22-16(2)18(19(25)23(20)3)17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3/t15-/m0/s1
InChIKeyRFCIXVQIJAQIMQ-HNNXBMFYSA-N
XLogP3.15
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one?
The IUPAC name of 3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one (CID 145209939) is 3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one.
What is the SMILES notation for 3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one?
The canonical SMILES for 3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one is Cc1nc(N2CCC3(CC2)CO[C@@H](C)C3)n(C)c(=O)c1-c1ccccc1.
What is the InChIKey of 3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one?
The InChIKey is RFCIXVQIJAQIMQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-13-21(14-26-15)9-11-24(12-10-21)20-22-16(2)18(19(25)23(20)3)17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one?
3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one has a molecular weight of 353.47 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-phenylpyrimidin-4-one is sourced from PubChem (CID 145209939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).